(4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one

C15H22O3 — CID 6478027

IUPAC(4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one
SMILESCC1=C[C@H](O)[C@@H](/C=C(\C)C/C=C/C(C)(C)O)C1=O
InChIInChI=1S/C15H22O3/c1-10(6-5-7-15(3,4)18)8-12-13(16)9-11(2)14(12)17/h5,7-9,12-13,16,18H,6H2,1-4H3/b7-5+,10-8+/t12-,13+/m1/s1
InChIKeyBYCYEWSQFFBUSU-AYJMRYRBSA-N
MW250.34 g/mol
LogP2.16
Rot. Bonds4

About (4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one

(4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one (PubChem CID 6478027) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one
PubChem CID6478027
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one
SMILESCC1=C[C@H](O)[C@@H](/C=C(\C)C/C=C/C(C)(C)O)C1=O
InChIInChI=1S/C15H22O3/c1-10(6-5-7-15(3,4)18)8-12-13(16)9-11(2)14(12)17/h5,7-9,12-13,16,18H,6H2,1-4H3/b7-5+,10-8+/t12-,13+/m1/s1
InChIKeyBYCYEWSQFFBUSU-AYJMRYRBSA-N
XLogP2.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Litseaverticillol A
CID 6473812
Litseaverticillol B
CID 6478025
Litseaverticillol C
CID 6478026
Litseaverticillol E
CID 6478028
Litseaverticillol H
CID 6478030
(1S,3R)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
CID 164614613
sandensone A
CID 118736329
(1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
CID 164610014
(1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one
CID 164615942
(4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one
CID 10966920
Graphostromol I
CID 146682841
Graphostromol K
CID 146682843

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one (CID 6478027) is (4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one is CC1=C[C@H](O)[C@@H](/C=C(\C)C/C=C/C(C)(C)O)C1=O.
What is the InChIKey of (4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one?
The InChIKey is BYCYEWSQFFBUSU-AYJMRYRBSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(6-5-7-15(3,4)18)8-12-13(16)9-11(2)14(12)17/h5,7-9,12-13,16,18H,6H2,1-4H3/b7-5+,10-8+/t12-,13+/m1/s1.
What are the key properties of (4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one?
(4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 6478027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).