(6R,7S,7aS)-6-hydroxy-7-[(1Z,3E,5S)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one

C22H32O3 — CID 10315498

IUPAC(6R,7S,7aS)-6-hydroxy-7-[(1Z,3E,5S)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one
SMILESCCCCCCC[C@H](O)/C=C/C(C)=C\[C@H]1[C@@H]2CC=CC2=CC(=O)[C@@H]1O
InChIInChI=1S/C22H32O3/c1-3-4-5-6-7-10-18(23)13-12-16(2)14-20-19-11-8-9-17(19)15-21(24)22(20)25/h8-9,12-15,18-20,22-23,25H,3-7,10-11H2,1-2H3/b13-12+,16-14-/t18-,19+,20-,22+/m0/s1
InChIKeyCOBSXLQCUDCOES-YEODYQQJSA-N
MW344.50 g/mol
LogP4.27
Rot. Bonds9

About (6R,7S,7aS)-6-hydroxy-7-[(1Z,3E,5S)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one

(6R,7S,7aS)-6-hydroxy-7-[(1Z,3E,5S)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one (PubChem CID 10315498) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (6R,7S,7aS)-6-hydroxy-7-[(1Z,3E,5S)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one.

Molecular Properties

Compound Name(6R,7S,7aS)-6-hydroxy-7-[(1Z,3E,5S)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one
PubChem CID10315498
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(6R,7S,7aS)-6-hydroxy-7-[(1Z,3E,5S)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one
SMILESCCCCCCC[C@H](O)/C=C/C(C)=C\[C@H]1[C@@H]2CC=CC2=CC(=O)[C@@H]1O
InChIInChI=1S/C22H32O3/c1-3-4-5-6-7-10-18(23)13-12-16(2)14-20-19-11-8-9-17(19)15-21(24)22(20)25/h8-9,12-15,18-20,22-23,25H,3-7,10-11H2,1-2H3/b13-12+,16-14-/t18-,19+,20-,22+/m0/s1
InChIKeyCOBSXLQCUDCOES-YEODYQQJSA-N
XLogP4.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (6R,7S,7aS)-6-hydroxy-7-[(1Z,3E,5S)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one?
The IUPAC name of (6R,7S,7aS)-6-hydroxy-7-[(1Z,3E,5S)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one (CID 10315498) is (6R,7S,7aS)-6-hydroxy-7-[(1Z,3E,5S)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one.
What is the SMILES notation for (6R,7S,7aS)-6-hydroxy-7-[(1Z,3E,5S)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one?
The canonical SMILES for (6R,7S,7aS)-6-hydroxy-7-[(1Z,3E,5S)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one is CCCCCCC[C@H](O)/C=C/C(C)=C\[C@H]1[C@@H]2CC=CC2=CC(=O)[C@@H]1O.
What is the InChIKey of (6R,7S,7aS)-6-hydroxy-7-[(1Z,3E,5S)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one?
The InChIKey is COBSXLQCUDCOES-YEODYQQJSA-N. The full InChI is InChI=1S/C22H32O3/c1-3-4-5-6-7-10-18(23)13-12-16(2)14-20-19-11-8-9-17(19)15-21(24)22(20)25/h8-9,12-15,18-20,22-23,25H,3-7,10-11H2,1-2H3/b13-12+,16-14-/t18-,19+,20-,22+/m0/s1.
What are the key properties of (6R,7S,7aS)-6-hydroxy-7-[(1Z,3E,5S)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one?
(6R,7S,7aS)-6-hydroxy-7-[(1Z,3E,5S)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one has a molecular weight of 344.50 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,7aS)-6-hydroxy-7-[(1Z,3E,5S)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one is sourced from PubChem (CID 10315498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).