trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C30H50O3 — CID 90752096

About trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 90752096) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 90752096
• Molecular Formula: C30H50O3
• Molecular Weight: 458.73 g/mol
• Exact Mass: 458.38
• IUPAC Name: trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@@H](C)CCCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C30H50O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h13-14,21,25-28,31-33H,4,6-12,15-20H2,1-3,5H3/t21-,25+,26+,27-,28-,29+/m0/s1
• InChIKey: DFOWDEBIOXYKFC-NLVHKIMGSA-N
• XLogP: 6.88
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.73
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 90752096) is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

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

The canonical SMILES for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@@H](C)CCCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is DFOWDEBIOXYKFC-NLVHKIMGSA-N. The full InChI is InChI=1S/C30H50O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h13-14,21,25-28,31-33H,4,6-12,15-20H2,1-3,5H3/t21-,25+,26+,27-,28-,29+/m0/s1.

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

trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 458.73 g/mol, XLogP of 6.88, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 90752096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).