(5S)-2,3-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

C10H16O3 — CID 53235830

IUPAC(5S)-2,3-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CC(=O)C(C)(O)C(O)C1
InChIInChI=1S/C10H16O3/c1-6(2)7-4-8(11)10(3,13)9(12)5-7/h7-8,11,13H,1,4-5H2,2-3H3/t7-,8?,10?/m0/s1
InChIKeyKVDVGZIDWZIHNE-JEUQWKINSA-N
MW184.23 g/mol
LogP0.65
Rot. Bonds1

About (5S)-2,3-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

(5S)-2,3-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 53235830) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (5S)-2,3-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(5S)-2,3-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID53235830
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(5S)-2,3-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CC(=O)C(C)(O)C(O)C1
InChIInChI=1S/C10H16O3/c1-6(2)7-4-8(11)10(3,13)9(12)5-7/h7-8,11,13H,1,4-5H2,2-3H3/t7-,8?,10?/m0/s1
InChIKeyKVDVGZIDWZIHNE-JEUQWKINSA-N
XLogP0.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (5S)-2,3-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of (5S)-2,3-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 53235830) is (5S)-2,3-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for (5S)-2,3-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for (5S)-2,3-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@@H]1CC(=O)C(C)(O)C(O)C1.
What is the InChIKey of (5S)-2,3-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is KVDVGZIDWZIHNE-JEUQWKINSA-N. The full InChI is InChI=1S/C10H16O3/c1-6(2)7-4-8(11)10(3,13)9(12)5-7/h7-8,11,13H,1,4-5H2,2-3H3/t7-,8?,10?/m0/s1.
What are the key properties of (5S)-2,3-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
(5S)-2,3-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 184.23 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,3-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 53235830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).