cis-(1S,3R)-5-[(2E)-2-[(3R,5S)-3-[(3Z,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol

C29H46O3 — CID 11690794

About cis-(1S,3R)-5-[(2E)-2-[(3R,5S)-3-[(3Z,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol

cis-(1S,3R)-5-[(2E)-2-[(3R,5S)-3-[(3Z,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 11690794) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is cis-(1S,3R)-5-[(2E)-2-[(3R,5S)-3-[(3Z,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: cis-(1S,3R)-5-[(2E)-2-[(3R,5S)-3-[(3Z,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol
• PubChem CID: 11690794
• Molecular Formula: C29H46O3
• Molecular Weight: 442.68 g/mol
• Exact Mass: 442.34
• IUPAC Name: cis-(1S,3R)-5-[(2E)-2-[(3R,5S)-3-[(3Z,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol
• SMILES: CCC(O)(/C=C/C=C\C(C)[C@@H]1CC[C@@]2(CCC/C(=C\C=C3\C[C@@H](O)C[C@@H](O)C3)C2)C1)CC
• InChI: InChI=1S/C29H46O3/c1-4-29(32,5-2)15-7-6-9-22(3)25-13-16-28(21-25)14-8-10-23(20-28)11-12-24-17-26(30)19-27(31)18-24/h6-7,9,11-12,15,22,25-27,30-32H,4-5,8,10,13-14,16-21H2,1-3H3/b9-6-,15-7+,23-11+,24-12-/t22?,25-,26-,27+,28-/m1/s1
• InChIKey: SYRJCLFPTSGNOD-DAQLCQEKSA-N
• XLogP: 6.41
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.68
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-5-[(2E)-2-[(3R,5S)-3-[(3Z,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol?

The IUPAC name of cis-(1S,3R)-5-[(2E)-2-[(3R,5S)-3-[(3Z,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol (CID 11690794) is cis-(1S,3R)-5-[(2E)-2-[(3R,5S)-3-[(3Z,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol.

What is the SMILES notation for cis-(1S,3R)-5-[(2E)-2-[(3R,5S)-3-[(3Z,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol?

The canonical SMILES for cis-(1S,3R)-5-[(2E)-2-[(3R,5S)-3-[(3Z,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol is CCC(O)(/C=C/C=C\C(C)[C@@H]1CC[C@@]2(CCC/C(=C\C=C3\C[C@@H](O)C[C@@H](O)C3)C2)C1)CC.

What is the InChIKey of cis-(1S,3R)-5-[(2E)-2-[(3R,5S)-3-[(3Z,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol?

The InChIKey is SYRJCLFPTSGNOD-DAQLCQEKSA-N. The full InChI is InChI=1S/C29H46O3/c1-4-29(32,5-2)15-7-6-9-22(3)25-13-16-28(21-25)14-8-10-23(20-28)11-12-24-17-26(30)19-27(31)18-24/h6-7,9,11-12,15,22,25-27,30-32H,4-5,8,10,13-14,16-21H2,1-3H3/b9-6-,15-7+,23-11+,24-12-/t22?,25-,26-,27+,28-/m1/s1.

What are the key properties of cis-(1S,3R)-5-[(2E)-2-[(3R,5S)-3-[(3Z,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol?

cis-(1S,3R)-5-[(2E)-2-[(3R,5S)-3-[(3Z,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 442.68 g/mol, XLogP of 6.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-5-[(2E)-2-[(3R,5S)-3-[(3Z,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 11690794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).