1-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-3-methylbutane-2-thione

C26H38O3S — CID 91114191

About 1-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-3-methylbutane-2-thione

1-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-3-methylbutane-2-thione (PubChem CID 91114191) has the molecular formula C26H38O3S and a molecular weight of 430.65 g/mol. Its IUPAC name is 1-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-3-methylbutane-2-thione.

Molecular Properties

• Compound Name: 1-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-3-methylbutane-2-thione
• PubChem CID: 91114191
• Molecular Formula: C26H38O3S
• Molecular Weight: 430.65 g/mol
• Exact Mass: 430.25
• IUPAC Name: 1-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-3-methylbutane-2-thione
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@@H]23)C[C@](O)(OCC(=S)C(C)C)CC1O
• InChI: InChI=1S/C26H38O3S/c1-6-21-11-12-22-19(8-7-13-25(21,22)5)9-10-20-14-26(28,15-23(27)18(20)4)29-16-24(30)17(2)3/h9-11,17,22-23,27-28H,4,6-8,12-16H2,1-3,5H3/t22-,23?,25+,26-/m0/s1
• InChIKey: OAZYZKVQPXGCJX-FBBPCMQYSA-N
• XLogP: 5.83
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.65
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-3-methylbutane-2-thione?

The IUPAC name of 1-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-3-methylbutane-2-thione (CID 91114191) is 1-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-3-methylbutane-2-thione.

What is the SMILES notation for 1-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-3-methylbutane-2-thione?

The canonical SMILES for 1-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-3-methylbutane-2-thione is C=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@@H]23)C[C@](O)(OCC(=S)C(C)C)CC1O.

What is the InChIKey of 1-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-3-methylbutane-2-thione?

The InChIKey is OAZYZKVQPXGCJX-FBBPCMQYSA-N. The full InChI is InChI=1S/C26H38O3S/c1-6-21-11-12-22-19(8-7-13-25(21,22)5)9-10-20-14-26(28,15-23(27)18(20)4)29-16-24(30)17(2)3/h9-11,17,22-23,27-28H,4,6-8,12-16H2,1-3,5H3/t22-,23?,25+,26-/m0/s1.

What are the key properties of 1-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-3-methylbutane-2-thione?

1-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-3-methylbutane-2-thione has a molecular weight of 430.65 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-3-methylbutane-2-thione is sourced from PubChem (CID 91114191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).