4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-chromen-4-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-propyl-3H-chromen-4-one;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene;(1R,9R,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol;(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol

C120H166O17 — CID 158645225

About 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-chromen-4-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-propyl-3H-chromen-4-one;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene;(1R,9R,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol;(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol

4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-chromen-4-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-propyl-3H-chromen-4-one;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene;(1R,9R,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol;(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol (PubChem CID 158645225) has the molecular formula C120H166O17 and a molecular weight of 1880.63 g/mol. Its IUPAC name is 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-chromen-4-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-propyl-3H-chromen-4-one;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene;(1R,9R,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol;(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol.

Molecular Properties

• Compound Name: 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-chromen-4-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-propyl-3H-chromen-4-one;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene;(1R,9R,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol;(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
• PubChem CID: 158645225
• Molecular Formula: C120H166O17
• Molecular Weight: 1880.63 g/mol
• Exact Mass: 1879.21
• IUPAC Name: 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-chromen-4-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-propyl-3H-chromen-4-one;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene;(1R,9R,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol;(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
• SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)C(CCC(C)=O)C2=O.CCCCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@H]3[C@@H]1[C@@H]2C3(C)C.CCCCCc1cc2c3c(c1)OC(C)(C)C1CCC(C)(CC31)O2.CCCCCc1cc2c3c(coc3c1)C(CCC(C)=O)C(C)(C)O2.CCCc1cc(O)c2c(c1)OC(C)(C)C(CCC(C)=O)C2=O.CCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@H]3[C@@H]1[C@@H]2C3(C)C
• InChI: InChI=1S/C21H28O3.2C21H30O2.C20H28O4.C19H26O2.C18H24O4/c1-5-6-7-8-15-11-18-20-16(13-23-18)17(10-9-14(2)22)21(3,4)24-19(20)12-15;1-5-6-7-8-14-11-17-19-15-13-21(4,23-18(19)12-14)10-9-16(15)20(2,3)22-17;1-5-6-7-8-13-11-15(22)17-16(12-13)23-21(4)10-9-14-18(21)19(17)20(14,2)3;1-5-6-7-8-14-11-16(22)18-17(12-14)24-20(3,4)15(19(18)23)10-9-13(2)21;1-5-6-11-9-13(20)15-14(10-11)21-19(4)8-7-12-16(19)17(15)18(12,2)3;1-5-6-12-9-14(20)16-15(10-12)22-18(3,4)13(17(16)21)8-7-11(2)19/h11-13,17H,5-10H2,1-4H3;11-12,15-16H,5-10,13H2,1-4H3;11-12,14,18-19,22H,5-10H2,1-4H3;11-12,15,22H,5-10H2,1-4H3;9-10,12,16-17,20H,5-8H2,1-4H3;9-10,13,20H,5-8H2,1-4H3/t;;14-,18+,19+,21+;;12-,16+,17+,19+;/m..0.0./s1
• InChIKey: IAWLUAGXWSRMTN-HXYVNQEDSA-N
• XLogP: 29.63
• TPSA: 244.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1880.63
LogP ≤ 5	29.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-chromen-4-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-propyl-3H-chromen-4-one;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene;(1R,9R,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol;(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol?

The IUPAC name of 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-chromen-4-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-propyl-3H-chromen-4-one;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene;(1R,9R,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol;(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol (CID 158645225) is 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-chromen-4-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-propyl-3H-chromen-4-one;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene;(1R,9R,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol;(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol.

What is the SMILES notation for 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-chromen-4-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-propyl-3H-chromen-4-one;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene;(1R,9R,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol;(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol?

The canonical SMILES for 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-chromen-4-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-propyl-3H-chromen-4-one;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene;(1R,9R,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol;(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol is CCCCCc1cc(O)c2c(c1)OC(C)(C)C(CCC(C)=O)C2=O.CCCCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@H]3[C@@H]1[C@@H]2C3(C)C.CCCCCc1cc2c3c(c1)OC(C)(C)C1CCC(C)(CC31)O2.CCCCCc1cc2c3c(coc3c1)C(CCC(C)=O)C(C)(C)O2.CCCc1cc(O)c2c(c1)OC(C)(C)C(CCC(C)=O)C2=O.CCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@H]3[C@@H]1[C@@H]2C3(C)C.

What is the InChIKey of 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-chromen-4-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-propyl-3H-chromen-4-one;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene;(1R,9R,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol;(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol?

The InChIKey is IAWLUAGXWSRMTN-HXYVNQEDSA-N. The full InChI is InChI=1S/C21H28O3.2C21H30O2.C20H28O4.C19H26O2.C18H24O4/c1-5-6-7-8-15-11-18-20-16(13-23-18)17(10-9-14(2)22)21(3,4)24-19(20)12-15;1-5-6-7-8-14-11-17-19-15-13-21(4,23-18(19)12-14)10-9-16(15)20(2,3)22-17;1-5-6-7-8-13-11-15(22)17-16(12-13)23-21(4)10-9-14-18(21)19(17)20(14,2)3;1-5-6-7-8-14-11-16(22)18-17(12-14)24-20(3,4)15(19(18)23)10-9-13(2)21;1-5-6-11-9-13(20)15-14(10-11)21-19(4)8-7-12-16(19)17(15)18(12,2)3;1-5-6-12-9-14(20)16-15(10-12)22-18(3,4)13(17(16)21)8-7-11(2)19/h11-13,17H,5-10H2,1-4H3;11-12,15-16H,5-10,13H2,1-4H3;11-12,14,18-19,22H,5-10H2,1-4H3;11-12,15,22H,5-10H2,1-4H3;9-10,12,16-17,20H,5-8H2,1-4H3;9-10,13,20H,5-8H2,1-4H3/t;;14-,18+,19+,21+;;12-,16+,17+,19+;/m..0.0./s1.

What are the key properties of 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-chromen-4-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-propyl-3H-chromen-4-one;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene;(1R,9R,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol;(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol?

4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-chromen-4-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-propyl-3H-chromen-4-one;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene;(1R,9R,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol;(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol has a molecular weight of 1880.63 g/mol, XLogP of 29.63, 29 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-chromen-4-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-propyl-3H-chromen-4-one;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene;(1R,9R,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol;(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol is sourced from PubChem (CID 158645225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).