(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one

C14H22O4 — CID 130399511

IUPAC(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one
SMILESCCC/C=C\CCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O
InChIInChI=1S/C14H22O4/c1-2-3-4-5-6-7-10-14(18)12(16)9-8-11(15)13(14)17/h4-5,8-9,11,13,15,17-18H,2-3,6-7,10H2,1H3/b5-4-/t11-,13+,14-/m0/s1
InChIKeyBDFFGPXNAKZXOR-PKZMUJFRSA-N
MW254.33 g/mol
LogP1.10
Rot. Bonds6

About (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one

(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one (PubChem CID 130399511) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one
PubChem CID130399511
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one
SMILESCCC/C=C\CCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O
InChIInChI=1S/C14H22O4/c1-2-3-4-5-6-7-10-14(18)12(16)9-8-11(15)13(14)17/h4-5,8-9,11,13,15,17-18H,2-3,6-7,10H2,1H3/b5-4-/t11-,13+,14-/m0/s1
InChIKeyBDFFGPXNAKZXOR-PKZMUJFRSA-N
XLogP1.10
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one?
The IUPAC name of (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one (CID 130399511) is (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one is CCC/C=C\CCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O.
What is the InChIKey of (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one?
The InChIKey is BDFFGPXNAKZXOR-PKZMUJFRSA-N. The full InChI is InChI=1S/C14H22O4/c1-2-3-4-5-6-7-10-14(18)12(16)9-8-11(15)13(14)17/h4-5,8-9,11,13,15,17-18H,2-3,6-7,10H2,1H3/b5-4-/t11-,13+,14-/m0/s1.
What are the key properties of (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one?
(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one has a molecular weight of 254.33 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 130399511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).