ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate

C58H84O8S2 — CID 144611263

About ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate

ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate (PubChem CID 144611263) has the molecular formula C58H84O8S2 and a molecular weight of 973.44 g/mol. Its IUPAC name is ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate.

Molecular Properties

• Compound Name: ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
• PubChem CID: 144611263
• Molecular Formula: C58H84O8S2
• Molecular Weight: 973.44 g/mol
• Exact Mass: 972.56
• IUPAC Name: ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
• SMILES: C=C(C)C1CCC(COC(C)=O)=C[C@@H]1c1c(O)cc(C2(/C=C\CCCC)CCCC2)cc1O.C=C(C)C1CCC(COC(C)=O)=C[C@@H]1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O.CC
• InChI: InChI=1S/C29H40O4.C27H38O4S2.C2H6/c1-5-6-7-8-13-29(14-9-10-15-29)23-17-26(31)28(27(32)18-23)25-16-22(19-33-21(4)30)11-12-24(25)20(2)3;1-5-6-7-8-11-27(32-12-13-33-27)21-15-24(29)26(25(30)16-21)23-14-20(17-31-19(4)28)9-10-22(23)18(2)3;1-2/h8,13,16-18,24-25,31-32H,2,5-7,9-12,14-15,19H2,1,3-4H3;14-16,22-23,29-30H,2,5-13,17H2,1,3-4H3;1-2H3/b13-8-;;/t24?,25-;22?,23-;/m00./s1
• InChIKey: KIDALONPJCQSHM-XDRFKMOSSA-N
• XLogP: 15.50
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.44
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?

The IUPAC name of ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate (CID 144611263) is ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate.

What is the SMILES notation for ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?

The canonical SMILES for ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate is C=C(C)C1CCC(COC(C)=O)=C[C@@H]1c1c(O)cc(C2(/C=C\CCCC)CCCC2)cc1O.C=C(C)C1CCC(COC(C)=O)=C[C@@H]1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O.CC.

What is the InChIKey of ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?

The InChIKey is KIDALONPJCQSHM-XDRFKMOSSA-N. The full InChI is InChI=1S/C29H40O4.C27H38O4S2.C2H6/c1-5-6-7-8-13-29(14-9-10-15-29)23-17-26(31)28(27(32)18-23)25-16-22(19-33-21(4)30)11-12-24(25)20(2)3;1-5-6-7-8-11-27(32-12-13-33-27)21-15-24(29)26(25(30)16-21)23-14-20(17-31-19(4)28)9-10-22(23)18(2)3;1-2/h8,13,16-18,24-25,31-32H,2,5-7,9-12,14-15,19H2,1,3-4H3;14-16,22-23,29-30H,2,5-13,17H2,1,3-4H3;1-2H3/b13-8-;;/t24?,25-;22?,23-;/m00./s1.

What are the key properties of ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?

ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate has a molecular weight of 973.44 g/mol, XLogP of 15.50, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 144611263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).