(4S,5S,6S)-4,5,6-trihydroxy-6-prop-2-enylcyclohex-2-en-1-one

C9H12O4 — CID 71482459

IUPAC(4S,5S,6S)-4,5,6-trihydroxy-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@@]1(O)C(=O)C=C[C@H](O)[C@@H]1O
InChIInChI=1S/C9H12O4/c1-2-5-9(13)7(11)4-3-6(10)8(9)12/h2-4,6,8,10,12-13H,1,5H2/t6-,8-,9+/m0/s1
InChIKeyLJQRWKNEBPRFJV-CNUIFLNQSA-N
MW184.19 g/mol
LogP-0.85
Rot. Bonds2

About (4S,5S,6S)-4,5,6-trihydroxy-6-prop-2-enylcyclohex-2-en-1-one

(4S,5S,6S)-4,5,6-trihydroxy-6-prop-2-enylcyclohex-2-en-1-one (PubChem CID 71482459) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (4S,5S,6S)-4,5,6-trihydroxy-6-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S,6S)-4,5,6-trihydroxy-6-prop-2-enylcyclohex-2-en-1-one
PubChem CID71482459
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(4S,5S,6S)-4,5,6-trihydroxy-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@@]1(O)C(=O)C=C[C@H](O)[C@@H]1O
InChIInChI=1S/C9H12O4/c1-2-5-9(13)7(11)4-3-6(10)8(9)12/h2-4,6,8,10,12-13H,1,5H2/t6-,8-,9+/m0/s1
InChIKeyLJQRWKNEBPRFJV-CNUIFLNQSA-N
XLogP-0.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-4,5,6-trihydroxy-6-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of (4S,5S,6S)-4,5,6-trihydroxy-6-prop-2-enylcyclohex-2-en-1-one (CID 71482459) is (4S,5S,6S)-4,5,6-trihydroxy-6-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S,6S)-4,5,6-trihydroxy-6-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5S,6S)-4,5,6-trihydroxy-6-prop-2-enylcyclohex-2-en-1-one is C=CC[C@@]1(O)C(=O)C=C[C@H](O)[C@@H]1O.
What is the InChIKey of (4S,5S,6S)-4,5,6-trihydroxy-6-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is LJQRWKNEBPRFJV-CNUIFLNQSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-5-9(13)7(11)4-3-6(10)8(9)12/h2-4,6,8,10,12-13H,1,5H2/t6-,8-,9+/m0/s1.
What are the key properties of (4S,5S,6S)-4,5,6-trihydroxy-6-prop-2-enylcyclohex-2-en-1-one?
(4S,5S,6S)-4,5,6-trihydroxy-6-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 184.19 g/mol, XLogP of -0.85, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-4,5,6-trihydroxy-6-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 71482459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).