(4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one

C9H14O5 — CID 11195019

IUPAC(4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one
SMILESCOCO[C@H]1[C@@H](O)C=CC(=O)[C@]1(C)O
InChIInChI=1S/C9H14O5/c1-9(12)7(11)4-3-6(10)8(9)14-5-13-2/h3-4,6,8,10,12H,5H2,1-2H3/t6-,8-,9-/m0/s1
InChIKeyLRWFCCKIWVDIBW-XVYDVKMFSA-N
MW202.21 g/mol
LogP-0.77
Rot. Bonds3

About (4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one

(4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one (PubChem CID 11195019) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one
PubChem CID11195019
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one
SMILESCOCO[C@H]1[C@@H](O)C=CC(=O)[C@]1(C)O
InChIInChI=1S/C9H14O5/c1-9(12)7(11)4-3-6(10)8(9)14-5-13-2/h3-4,6,8,10,12H,5H2,1-2H3/t6-,8-,9-/m0/s1
InChIKeyLRWFCCKIWVDIBW-XVYDVKMFSA-N
XLogP-0.77
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Ctk0I7102
CID 11815990
(3aS,7R,7aS)-7,7a-Dihydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxol-4(3aH)-one
CID 11041393
(4S,5S,6R)-4,5,6-Trihydroxy-6-methylcyclohex-2-en-1-one
CID 45083268
methyl (1S,2R)-1,2-dihydroxycyclohex-3-ene-1-carboxylate
CID 53243687
(6R,7S)-6,7-dihydroxy-7-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 134943674
(4S,5S,6S)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one
CID 135010305
(3aS,4R,7aS)-4-but-3-en-1-ynyl-4-hydroxy-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one
CID 139179107
(1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 101146442
(4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one
CID 130404257
(3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one
CID 163611242

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one?
The IUPAC name of (4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one (CID 11195019) is (4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one is COCO[C@H]1[C@@H](O)C=CC(=O)[C@]1(C)O.
What is the InChIKey of (4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one?
The InChIKey is LRWFCCKIWVDIBW-XVYDVKMFSA-N. The full InChI is InChI=1S/C9H14O5/c1-9(12)7(11)4-3-6(10)8(9)14-5-13-2/h3-4,6,8,10,12H,5H2,1-2H3/t6-,8-,9-/m0/s1.
What are the key properties of (4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one?
(4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one has a molecular weight of 202.21 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 11195019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).