trans-(1R,3R)-5-[(2E)-2-[(3R,5S)-3-[(E)-7-hydroxy-7-methyloct-4-en-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol

About trans-(1R,3R)-5-[(2E)-2-[(3R,5S)-3-[(E)-7-hydroxy-7-methyloct-4-en-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(3R,5S)-3-[(E)-7-hydroxy-7-methyloct-4-en-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 11611414) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(3R,5S)-3-[(E)-7-hydroxy-7-methyloct-4-en-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

Compound Name	trans-(1R,3R)-5-[(2E)-2-[(3R,5S)-3-[(E)-7-hydroxy-7-methyloct-4-en-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol
PubChem CID	11611414
Molecular Formula	C27H44O3
Molecular Weight	416.65 g/mol
Exact Mass	416.33
IUPAC Name	trans-(1R,3R)-5-[(2E)-2-[(3R,5S)-3-[(E)-7-hydroxy-7-methyloct-4-en-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol
SMILES	CC(C/C=C/CC(C)(C)O)[C@@H]1CC[C@@]2(CCC/C(=C\C=C3C[C@@H](O)C[C@H](O)C3)C2)C1
InChI	InChI=1S/C27H44O3/c1-20(7-4-5-12-26(2,3)30)23-11-14-27(19-23)13-6-8-21(18-27)9-10-22-15-24(28)17-25(29)16-22/h4-5,9-10,20,23-25,28-30H,6-8,11-19H2,1-3H3/b5-4+,21-9+/t20?,23-,24-,25-,27-/m1/s1
InChIKey	VQWILWGOUGTAOT-PGFSWKNMSA-N
XLogP	5.85
TPSA	60.69 Å²
H-Bond Donors	3
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.65
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(3R,5S)-3-[(E)-7-hydroxy-7-methyloct-4-en-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(3R,5S)-3-[(E)-7-hydroxy-7-methyloct-4-en-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol (CID 11611414) is trans-(1R,3R)-5-[(2E)-2-[(3R,5S)-3-[(E)-7-hydroxy-7-methyloct-4-en-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(3R,5S)-3-[(E)-7-hydroxy-7-methyloct-4-en-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(3R,5S)-3-[(E)-7-hydroxy-7-methyloct-4-en-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol is CC(C/C=C/CC(C)(C)O)[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-[(2E)-2-[(3R,5S)-3-[(E)-7-hydroxy-7-methyloct-4-en-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol?

The InChIKey is VQWILWGOUGTAOT-PGFSWKNMSA-N. The full InChI is InChI=1S/C27H44O3/c1-20(7-4-5-12-26(2,3)30)23-11-14-27(19-23)13-6-8-21(18-27)9-10-22-15-24(28)17-25(29)16-22/h4-5,9-10,20,23-25,28-30H,6-8,11-19H2,1-3H3/b5-4+,21-9+/t20?,23-,24-,25-,27-/m1/s1.

What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(3R,5S)-3-[(E)-7-hydroxy-7-methyloct-4-en-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol?

trans-(1R,3R)-5-[(2E)-2-[(3R,5S)-3-[(E)-7-hydroxy-7-methyloct-4-en-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 416.65 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E)-2-[(3R,5S)-3-[(E)-7-hydroxy-7-methyloct-4-en-2-yl]spiro[4.5]decan-9-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 11611414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).