(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol

C82H120O8 — CID 162195408

About (4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol

(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol (PubChem CID 162195408) has the molecular formula C82H120O8 and a molecular weight of 1233.85 g/mol. Its IUPAC name is (4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol.

Molecular Properties

• Compound Name: (4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol
• PubChem CID: 162195408
• Molecular Formula: C82H120O8
• Molecular Weight: 1233.85 g/mol
• Exact Mass: 1232.90
• IUPAC Name: (4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol
• SMILES: CC(C)=CCC[C@@H]1C(O)Oc2c(C)cc(O)c3c2[C@H]1CC[C@H]3C.CC(C)=CCC[C@@H]1COc2c(C)cc(O)c3c2[C@H]1CC[C@H]3C.CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c1cc(C)c(C)c2O.CC(C)=CCC[C@H](CO)[C@@H]1CC[C@@H](C)c2c1cc(C)c(C)c2O
• InChI: InChI=1S/C21H32O2.C21H32O.C20H28O3.C20H28O2/c1-13(2)7-6-8-17(12-22)18-10-9-14(3)20-19(18)11-15(4)16(5)21(20)23;1-13(2)8-7-9-14(3)18-11-10-15(4)20-19(18)12-16(5)17(6)21(20)22;1-11(2)6-5-7-15-14-9-8-12(3)17-16(21)10-13(4)19(18(14)17)23-20(15)22;1-12(2)6-5-7-15-11-22-20-14(4)10-17(21)18-13(3)8-9-16(15)19(18)20/h7,11,14,17-18,22-23H,6,8-10,12H2,1-5H3;8,12,14-15,18,22H,7,9-11H2,1-6H3;6,10,12,14-15,20-22H,5,7-9H2,1-4H3;6,10,13,15-16,21H,5,7-9,11H2,1-4H3/t14-,17-,18+;14-,15+,18-;12-,14+,15+,20?;13-,15-,16+/m1011/s1
• InChIKey: ZQWFLUYZFRPIJP-GDYQGPFCSA-N
• XLogP: 21.91
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.85
LogP ≤ 5	21.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol?

The IUPAC name of (4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol (CID 162195408) is (4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol.

What is the SMILES notation for (4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol?

The canonical SMILES for (4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol is CC(C)=CCC[C@@H]1C(O)Oc2c(C)cc(O)c3c2[C@H]1CC[C@H]3C.CC(C)=CCC[C@@H]1COc2c(C)cc(O)c3c2[C@H]1CC[C@H]3C.CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c1cc(C)c(C)c2O.CC(C)=CCC[C@H](CO)[C@@H]1CC[C@@H](C)c2c1cc(C)c(C)c2O.

What is the InChIKey of (4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol?

The InChIKey is ZQWFLUYZFRPIJP-GDYQGPFCSA-N. The full InChI is InChI=1S/C21H32O2.C21H32O.C20H28O3.C20H28O2/c1-13(2)7-6-8-17(12-22)18-10-9-14(3)20-19(18)11-15(4)16(5)21(20)23;1-13(2)8-7-9-14(3)18-11-10-15(4)20-19(18)12-16(5)17(6)21(20)22;1-11(2)6-5-7-15-14-9-8-12(3)17-16(21)10-13(4)19(18(14)17)23-20(15)22;1-12(2)6-5-7-15-11-22-20-14(4)10-17(21)18-13(3)8-9-16(15)19(18)20/h7,11,14,17-18,22-23H,6,8-10,12H2,1-5H3;8,12,14-15,18,22H,7,9-11H2,1-6H3;6,10,12,14-15,20-22H,5,7-9H2,1-4H3;6,10,13,15-16,21H,5,7-9,11H2,1-4H3/t14-,17-,18+;14-,15+,18-;12-,14+,15+,20?;13-,15-,16+/m1011/s1.

What are the key properties of (4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol?

(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol has a molecular weight of 1233.85 g/mol, XLogP of 21.91, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 162195408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).