trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)methyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C27H42O4 — CID 57137792

About trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)methyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)methyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 57137792) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)methyl]cyclopropyl]-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-[(1S,3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)methyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 57137792
• Molecular Formula: C27H42O4
• Molecular Weight: 430.63 g/mol
• Exact Mass: 430.31
• IUPAC Name: trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)methyl]cyclopropyl]-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](C4(COCC(C)(C)O)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C27H42O4/c1-18-20(14-21(28)15-23(18)29)8-7-19-6-5-11-26(4)22(19)9-10-24(26)27(12-13-27)17-31-16-25(2,3)30/h7-8,21-24,28-30H,1,5-6,9-17H2,2-4H3/t21-,22+,23+,24+,26+/m1/s1
• InChIKey: VRAQOTLWAPKXGO-VEGWMBEDSA-N
• XLogP: 4.70
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.63
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)methyl]cyclopropyl]-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-[(1S,3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)methyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 57137792) is trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)methyl]cyclopropyl]-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-[(1S,3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)methyl]cyclopropyl]-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-[(1S,3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)methyl]cyclopropyl]-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](C4(COCC(C)(C)O)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

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

The InChIKey is VRAQOTLWAPKXGO-VEGWMBEDSA-N. The full InChI is InChI=1S/C27H42O4/c1-18-20(14-21(28)15-23(18)29)8-7-19-6-5-11-26(4)22(19)9-10-24(26)27(12-13-27)17-31-16-25(2,3)30/h7-8,21-24,28-30H,1,5-6,9-17H2,2-4H3/t21-,22+,23+,24+,26+/m1/s1.

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

trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)methyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 430.63 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)methyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 57137792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).