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

C29H44O4S — CID 91545534

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

tert-butyl 4-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]sulfanylbutanoate (PubChem CID 91545534) has the molecular formula C29H44O4S and a molecular weight of 488.73 g/mol. Its IUPAC name is tert-butyl 4-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]sulfanylbutanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]sulfanylbutanoate
• PubChem CID: 91545534
• Molecular Formula: C29H44O4S
• Molecular Weight: 488.73 g/mol
• Exact Mass: 488.30
• IUPAC Name: tert-butyl 4-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]sulfanylbutanoate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@@H]23)C[C@](O)(SCCCC(=O)OC(C)(C)C)C[C@@H]1O
• InChI: InChI=1S/C29H44O4S/c1-7-23-14-15-24-21(10-8-16-28(23,24)6)12-13-22-18-29(32,19-25(30)20(22)2)34-17-9-11-26(31)33-27(3,4)5/h12-14,24-25,30,32H,2,7-11,15-19H2,1,3-6H3/t24-,25-,28+,29-/m0/s1
• InChIKey: STLLOVQEYJSTGR-XHZCKAMJSA-N
• XLogP: 6.64
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.73
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]sulfanylbutanoate (CID 91545534) is tert-butyl 4-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]sulfanylbutanoate.

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

The canonical SMILES for tert-butyl 4-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]sulfanylbutanoate is C=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@@H]23)C[C@](O)(SCCCC(=O)OC(C)(C)C)C[C@@H]1O.

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

The InChIKey is STLLOVQEYJSTGR-XHZCKAMJSA-N. The full InChI is InChI=1S/C29H44O4S/c1-7-23-14-15-24-21(10-8-16-28(23,24)6)12-13-22-18-29(32,19-25(30)20(22)2)34-17-9-11-26(31)33-27(3,4)5/h12-14,24-25,30,32H,2,7-11,15-19H2,1,3-6H3/t24-,25-,28+,29-/m0/s1.

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

tert-butyl 4-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]sulfanylbutanoate has a molecular weight of 488.73 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]sulfanylbutanoate is sourced from PubChem (CID 91545534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).