(5aS,6S,9R,9aR)-6,9-dimethyl-3-pentyl-9-prop-1-en-2-yl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;(5aS,6S,9R,9aR)-6,9-dimethyl-9-prop-1-en-2-yl-3-propyl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;9-(2-hydroxypropan-2-yl)-6-methyl-3-propyl-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;(9R,10R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;(9S,10S)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol

C125H176O19 — CID 162180332

About (5aS,6S,9R,9aR)-6,9-dimethyl-3-pentyl-9-prop-1-en-2-yl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;(5aS,6S,9R,9aR)-6,9-dimethyl-9-prop-1-en-2-yl-3-propyl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;9-(2-hydroxypropan-2-yl)-6-methyl-3-propyl-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;(9R,10R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;(9S,10S)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol

(5aS,6S,9R,9aR)-6,9-dimethyl-3-pentyl-9-prop-1-en-2-yl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;(5aS,6S,9R,9aR)-6,9-dimethyl-9-prop-1-en-2-yl-3-propyl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;9-(2-hydroxypropan-2-yl)-6-methyl-3-propyl-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;(9R,10R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;(9S,10S)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol (PubChem CID 162180332) has the molecular formula C125H176O19 and a molecular weight of 1982.76 g/mol. Its IUPAC name is (5aS,6S,9R,9aR)-6,9-dimethyl-3-pentyl-9-prop-1-en-2-yl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;(5aS,6S,9R,9aR)-6,9-dimethyl-9-prop-1-en-2-yl-3-propyl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;9-(2-hydroxypropan-2-yl)-6-methyl-3-propyl-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;(9R,10R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;(9S,10S)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol.

Molecular Properties

• Compound Name: (5aS,6S,9R,9aR)-6,9-dimethyl-3-pentyl-9-prop-1-en-2-yl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;(5aS,6S,9R,9aR)-6,9-dimethyl-9-prop-1-en-2-yl-3-propyl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;9-(2-hydroxypropan-2-yl)-6-methyl-3-propyl-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;(9R,10R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;(9S,10S)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol
• PubChem CID: 162180332
• Molecular Formula: C125H176O19
• Molecular Weight: 1982.76 g/mol
• Exact Mass: 1981.28
• IUPAC Name: (5aS,6S,9R,9aR)-6,9-dimethyl-3-pentyl-9-prop-1-en-2-yl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;(5aS,6S,9R,9aR)-6,9-dimethyl-9-prop-1-en-2-yl-3-propyl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;9-(2-hydroxypropan-2-yl)-6-methyl-3-propyl-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;(9R,10R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;(9S,10S)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol
• SMILES: C=C(C)[C@]1(C)CC[C@](C)(O)[C@H]2Oc3cc(CCC)cc(O)c3[C@H]21.C=C(C)[C@]1(C)CC[C@](C)(O)[C@H]2Oc3cc(CCCCC)cc(O)c3[C@H]21.CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2[C@@H](O)[C@](C)(O)CC1.CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2[C@H](O)[C@@](C)(O)CC1.CCCCCc1cc(OC)c2c(c1)OC(C)(C)c1ccc(C)cc1-2.CCCc1cc(O)c2c(c1)OC1C(C)CCC(C(C)(C)O)C21
• InChI: InChI=1S/C22H32O3.C22H28O2.2C21H30O4.C20H28O3.C19H28O3/c1-6-7-8-9-15-12-16(23)18-17(13-15)25-20-19(18)21(4,14(2)3)10-11-22(20,5)24;1-6-7-8-9-16-13-19(23-5)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16;2*1-5-6-7-8-13-11-15(22)18-16(12-13)25-20(2,3)14-9-10-21(4,24)19(23)17(14)18;1-6-7-13-10-14(21)16-15(11-13)23-18-17(16)19(4,12(2)3)8-9-20(18,5)22;1-5-6-12-9-14(20)17-15(10-12)22-18-11(2)7-8-13(16(17)18)19(3,4)21/h12-13,19-20,23-24H,2,6-11H2,1,3-5H3;10-14H,6-9H2,1-5H3;2*11-12,19,22-24H,5-10H2,1-4H3;10-11,17-18,21-22H,2,6-9H2,1,3-5H3;9-11,13,16,18,20-21H,5-8H2,1-4H3/t19-,20+,21+,22+;;2*19-,21-;17-,18+,19+,20+;/m1.101./s1
• InChIKey: ZOXXREUSRAWZRQ-OPNOXRHCSA-N
• XLogP: 27.36
• TPSA: 307.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1982.76
LogP ≤ 5	27.36
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9R,9aR)-6,9-dimethyl-3-pentyl-9-prop-1-en-2-yl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;(5aS,6S,9R,9aR)-6,9-dimethyl-9-prop-1-en-2-yl-3-propyl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;9-(2-hydroxypropan-2-yl)-6-methyl-3-propyl-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;(9R,10R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;(9S,10S)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol?

The IUPAC name of (5aS,6S,9R,9aR)-6,9-dimethyl-3-pentyl-9-prop-1-en-2-yl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;(5aS,6S,9R,9aR)-6,9-dimethyl-9-prop-1-en-2-yl-3-propyl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;9-(2-hydroxypropan-2-yl)-6-methyl-3-propyl-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;(9R,10R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;(9S,10S)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol (CID 162180332) is (5aS,6S,9R,9aR)-6,9-dimethyl-3-pentyl-9-prop-1-en-2-yl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;(5aS,6S,9R,9aR)-6,9-dimethyl-9-prop-1-en-2-yl-3-propyl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;9-(2-hydroxypropan-2-yl)-6-methyl-3-propyl-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;(9R,10R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;(9S,10S)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol.

What is the SMILES notation for (5aS,6S,9R,9aR)-6,9-dimethyl-3-pentyl-9-prop-1-en-2-yl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;(5aS,6S,9R,9aR)-6,9-dimethyl-9-prop-1-en-2-yl-3-propyl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;9-(2-hydroxypropan-2-yl)-6-methyl-3-propyl-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;(9R,10R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;(9S,10S)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol?

The canonical SMILES for (5aS,6S,9R,9aR)-6,9-dimethyl-3-pentyl-9-prop-1-en-2-yl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;(5aS,6S,9R,9aR)-6,9-dimethyl-9-prop-1-en-2-yl-3-propyl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;9-(2-hydroxypropan-2-yl)-6-methyl-3-propyl-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;(9R,10R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;(9S,10S)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol is C=C(C)[C@]1(C)CC[C@](C)(O)[C@H]2Oc3cc(CCC)cc(O)c3[C@H]21.C=C(C)[C@]1(C)CC[C@](C)(O)[C@H]2Oc3cc(CCCCC)cc(O)c3[C@H]21.CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2[C@@H](O)[C@](C)(O)CC1.CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2[C@H](O)[C@@](C)(O)CC1.CCCCCc1cc(OC)c2c(c1)OC(C)(C)c1ccc(C)cc1-2.CCCc1cc(O)c2c(c1)OC1C(C)CCC(C(C)(C)O)C21.

What is the InChIKey of (5aS,6S,9R,9aR)-6,9-dimethyl-3-pentyl-9-prop-1-en-2-yl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;(5aS,6S,9R,9aR)-6,9-dimethyl-9-prop-1-en-2-yl-3-propyl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;9-(2-hydroxypropan-2-yl)-6-methyl-3-propyl-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;(9R,10R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;(9S,10S)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol?

The InChIKey is ZOXXREUSRAWZRQ-OPNOXRHCSA-N. The full InChI is InChI=1S/C22H32O3.C22H28O2.2C21H30O4.C20H28O3.C19H28O3/c1-6-7-8-9-15-12-16(23)18-17(13-15)25-20-19(18)21(4,14(2)3)10-11-22(20,5)24;1-6-7-8-9-16-13-19(23-5)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16;2*1-5-6-7-8-13-11-15(22)18-16(12-13)25-20(2,3)14-9-10-21(4,24)19(23)17(14)18;1-6-7-13-10-14(21)16-15(11-13)23-18-17(16)19(4,12(2)3)8-9-20(18,5)22;1-5-6-12-9-14(20)17-15(10-12)22-18-11(2)7-8-13(16(17)18)19(3,4)21/h12-13,19-20,23-24H,2,6-11H2,1,3-5H3;10-14H,6-9H2,1-5H3;2*11-12,19,22-24H,5-10H2,1-4H3;10-11,17-18,21-22H,2,6-9H2,1,3-5H3;9-11,13,16,18,20-21H,5-8H2,1-4H3/t19-,20+,21+,22+;;2*19-,21-;17-,18+,19+,20+;/m1.101./s1.

What are the key properties of (5aS,6S,9R,9aR)-6,9-dimethyl-3-pentyl-9-prop-1-en-2-yl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;(5aS,6S,9R,9aR)-6,9-dimethyl-9-prop-1-en-2-yl-3-propyl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;9-(2-hydroxypropan-2-yl)-6-methyl-3-propyl-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;(9R,10R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;(9S,10S)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol?

(5aS,6S,9R,9aR)-6,9-dimethyl-3-pentyl-9-prop-1-en-2-yl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;(5aS,6S,9R,9aR)-6,9-dimethyl-9-prop-1-en-2-yl-3-propyl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;9-(2-hydroxypropan-2-yl)-6-methyl-3-propyl-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;(9R,10R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;(9S,10S)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol has a molecular weight of 1982.76 g/mol, XLogP of 27.36, 24 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS,6S,9R,9aR)-6,9-dimethyl-3-pentyl-9-prop-1-en-2-yl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;(5aS,6S,9R,9aR)-6,9-dimethyl-9-prop-1-en-2-yl-3-propyl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;9-(2-hydroxypropan-2-yl)-6-methyl-3-propyl-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;(9R,10R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;(9S,10S)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol is sourced from PubChem (CID 162180332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).