trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol

C27H42O4 — CID 91051196

About trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol

trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol (PubChem CID 91051196) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 91051196
• Molecular Formula: C27H42O4
• Molecular Weight: 430.63 g/mol
• Exact Mass: 430.31
• IUPAC Name: trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@@H]23)C[C@](O)(OC[C@@H](O)[C@@H](C)CC)C[C@@H]1O
• InChI: InChI=1S/C27H42O4/c1-6-18(3)25(29)17-31-27(30)15-21(19(4)24(28)16-27)11-10-20-9-8-14-26(5)22(7-2)12-13-23(20)26/h10-12,18,23-25,28-30H,4,6-9,13-17H2,1-3,5H3/t18-,23-,24-,25+,26+,27-/m0/s1
• InChIKey: WXHUWIPRJLUFNO-ZUGORDFESA-N
• XLogP: 5.21
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol (CID 91051196) is trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@@H]23)C[C@](O)(OC[C@@H](O)[C@@H](C)CC)C[C@@H]1O.

What is the InChIKey of trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is WXHUWIPRJLUFNO-ZUGORDFESA-N. The full InChI is InChI=1S/C27H42O4/c1-6-18(3)25(29)17-31-27(30)15-21(19(4)24(28)16-27)11-10-20-9-8-14-26(5)22(7-2)12-13-23(20)26/h10-12,18,23-25,28-30H,4,6-9,13-17H2,1-3,5H3/t18-,23-,24-,25+,26+,27-/m0/s1.

What are the key properties of trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol?

trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 430.63 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 91051196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).