5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol

C106H154O12S2 — CID 159658468

About 5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol

5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol (PubChem CID 159658468) has the molecular formula C106H154O12S2 and a molecular weight of 1684.52 g/mol. Its IUPAC name is 5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
• PubChem CID: 159658468
• Molecular Formula: C106H154O12S2
• Molecular Weight: 1684.52 g/mol
• Exact Mass: 1683.09
• IUPAC Name: 5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
• SMILES: C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(C2(/C=C\CCCC)CCCC2)cc1O.C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(C2(CCCCCC)CCCC2)cc1O.C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(C2(CCCCCC)CCCC2)cc1O.C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O
• InChI: InChI=1S/2C27H40O3.C27H38O3.C25H36O3S2/c3*1-4-5-6-7-12-27(13-8-9-14-27)21-16-24(29)26(25(30)17-21)23-15-20(18-28)10-11-22(23)19(2)3;1-4-5-6-7-10-25(29-11-12-30-25)19-14-22(27)24(23(28)15-19)21-13-18(16-26)8-9-20(21)17(2)3/h2*15-17,22-23,28-30H,2,4-14,18H2,1,3H3;7,12,15-17,22-23,28-30H,2,4-6,8-11,13-14,18H2,1,3H3;13-15,20-21,26-28H,2,4-12,16H2,1,3H3/b;;12-7-;/t3*22-,23+;20-,21+/m1111/s1
• InChIKey: MSMCCSAEZBKPEO-LDKNYRKESA-N
• XLogP: 27.07
• TPSA: 242.76 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1684.52
LogP ≤ 5	27.07
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

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 5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?

The IUPAC name of 5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol (CID 159658468) is 5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol.

What is the SMILES notation for 5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?

The canonical SMILES for 5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol is C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(C2(/C=C\CCCC)CCCC2)cc1O.C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(C2(CCCCCC)CCCC2)cc1O.C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(C2(CCCCCC)CCCC2)cc1O.C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O.

What is the InChIKey of 5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?

The InChIKey is MSMCCSAEZBKPEO-LDKNYRKESA-N. The full InChI is InChI=1S/2C27H40O3.C27H38O3.C25H36O3S2/c3*1-4-5-6-7-12-27(13-8-9-14-27)21-16-24(29)26(25(30)17-21)23-15-20(18-28)10-11-22(23)19(2)3;1-4-5-6-7-10-25(29-11-12-30-25)19-14-22(27)24(23(28)15-19)21-13-18(16-26)8-9-20(21)17(2)3/h2*15-17,22-23,28-30H,2,4-14,18H2,1,3H3;7,12,15-17,22-23,28-30H,2,4-6,8-11,13-14,18H2,1,3H3;13-15,20-21,26-28H,2,4-12,16H2,1,3H3/b;;12-7-;/t3*22-,23+;20-,21+/m1111/s1.

What are the key properties of 5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?

5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol has a molecular weight of 1684.52 g/mol, XLogP of 27.07, 35 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol is sourced from PubChem (CID 159658468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).