cis-(3S,4S)-3,4-dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione

C8H12O5 — CID 91202532

IUPACcis-(3S,4S)-3,4-dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione
SMILESCOC1CC(=O)C(=O)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C8H12O5/c1-8(12)6(10)4(9)3-5(13-2)7(8)11/h5,7,11-12H,3H2,1-2H3/t5?,7-,8+/m0/s1
InChIKeyUPHPJXHZGKEFFK-AKHXFSBVSA-N
MW188.18 g/mol
LogP-1.34
Rot. Bonds1

About cis-(3S,4S)-3,4-dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione

cis-(3S,4S)-3,4-dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione (PubChem CID 91202532) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is cis-(3S,4S)-3,4-dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione.

Molecular Properties

Compound Namecis-(3S,4S)-3,4-dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione
PubChem CID91202532
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namecis-(3S,4S)-3,4-dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione
SMILESCOC1CC(=O)C(=O)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C8H12O5/c1-8(12)6(10)4(9)3-5(13-2)7(8)11/h5,7,11-12H,3H2,1-2H3/t5?,7-,8+/m0/s1
InChIKeyUPHPJXHZGKEFFK-AKHXFSBVSA-N
XLogP-1.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-Epi-valiolone
CID 25201795
2-epi-5-epi-Valiolone
CID 25201976
Validone
CID 25202914
2-epi-Valiolone
CID 102290074
2,3,4-Trihydroxy-6-methylcyclohexanone
CID 552230
Methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylate
CID 10932637
Methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 14314247
2,3,4,5-Tetrahydroxy-5-(hydroxymethyl)cyclohexan-1-one
CID 69729810
Gabosine F
CID 10329560
Gabosine O
CID 10558922
Gabosine B
CID 21768265
Validon
CID 13303810

Frequently Asked Questions

What is the IUPAC name of cis-(3S,4S)-3,4-dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione?
The IUPAC name of cis-(3S,4S)-3,4-dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione (CID 91202532) is cis-(3S,4S)-3,4-dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione.
What is the SMILES notation for cis-(3S,4S)-3,4-dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione?
The canonical SMILES for cis-(3S,4S)-3,4-dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione is COC1CC(=O)C(=O)[C@@](C)(O)[C@H]1O.
What is the InChIKey of cis-(3S,4S)-3,4-dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione?
The InChIKey is UPHPJXHZGKEFFK-AKHXFSBVSA-N. The full InChI is InChI=1S/C8H12O5/c1-8(12)6(10)4(9)3-5(13-2)7(8)11/h5,7,11-12H,3H2,1-2H3/t5?,7-,8+/m0/s1.
What are the key properties of cis-(3S,4S)-3,4-dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione?
cis-(3S,4S)-3,4-dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione has a molecular weight of 188.18 g/mol, XLogP of -1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4S)-3,4-dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione is sourced from PubChem (CID 91202532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).