trans-(1R,3R)-5-[(2Z)-2-[(3S,5R)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol

C24H40O3 — CID 58687881

About trans-(1R,3R)-5-[(2Z)-2-[(3S,5R)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol

trans-(1R,3R)-5-[(2Z)-2-[(3S,5R)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 58687881) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2Z)-2-[(3S,5R)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2Z)-2-[(3S,5R)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol
• PubChem CID: 58687881
• Molecular Formula: C24H40O3
• Molecular Weight: 376.58 g/mol
• Exact Mass: 376.30
• IUPAC Name: trans-(1R,3R)-5-[(2Z)-2-[(3S,5R)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol
• SMILES: CC(C)(O)CCC[C@H]1CC[C@]2(CCC/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)C2)C1
• InChI: InChI=1S/C24H40O3/c1-23(2,27)10-3-5-19-9-12-24(17-19)11-4-6-18(16-24)7-8-20-13-21(25)15-22(26)14-20/h7-8,19,21-22,25-27H,3-6,9-17H2,1-2H3/b18-7-/t19-,21+,22+,24-/m0/s1
• InChIKey: GFELGZUNWRKLIE-UELMOTLESA-N
• XLogP: 5.05
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2Z)-2-[(3S,5R)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[(2Z)-2-[(3S,5R)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol (CID 58687881) is trans-(1R,3R)-5-[(2Z)-2-[(3S,5R)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3R)-5-[(2Z)-2-[(3S,5R)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3R)-5-[(2Z)-2-[(3S,5R)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol is CC(C)(O)CCC[C@H]1CC[C@]2(CCC/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)C2)C1.

What is the InChIKey of trans-(1R,3R)-5-[(2Z)-2-[(3S,5R)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol?

The InChIKey is GFELGZUNWRKLIE-UELMOTLESA-N. The full InChI is InChI=1S/C24H40O3/c1-23(2,27)10-3-5-19-9-12-24(17-19)11-4-6-18(16-24)7-8-20-13-21(25)15-22(26)14-20/h7-8,19,21-22,25-27H,3-6,9-17H2,1-2H3/b18-7-/t19-,21+,22+,24-/m0/s1.

What are the key properties of trans-(1R,3R)-5-[(2Z)-2-[(3S,5R)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol?

trans-(1R,3R)-5-[(2Z)-2-[(3S,5R)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 376.58 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2Z)-2-[(3S,5R)-3-(4-hydroxy-4-methylpentyl)spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 58687881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).