(4R,5R,6S)-4,5-dihydroxy-2,3-dimethoxy-5,6-dimethylcyclohex-2-en-1-one

C10H16O5 — CID 170989847

IUPAC(4R,5R,6S)-4,5-dihydroxy-2,3-dimethoxy-5,6-dimethylcyclohex-2-en-1-one
SMILESCOC1=C(OC)[C@H](O)[C@](C)(O)[C@H](C)C1=O
InChIInChI=1S/C10H16O5/c1-5-6(11)7(14-3)8(15-4)9(12)10(5,2)13/h5,9,12-13H,1-4H3/t5-,9+,10-/m1/s1
InChIKeyNYDSYZRJVFXWOW-ZVCUKBJDSA-N
MW216.23 g/mol
LogP-0.18
Rot. Bonds2

About (4R,5R,6S)-4,5-dihydroxy-2,3-dimethoxy-5,6-dimethylcyclohex-2-en-1-one

(4R,5R,6S)-4,5-dihydroxy-2,3-dimethoxy-5,6-dimethylcyclohex-2-en-1-one (PubChem CID 170989847) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (4R,5R,6S)-4,5-dihydroxy-2,3-dimethoxy-5,6-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R,6S)-4,5-dihydroxy-2,3-dimethoxy-5,6-dimethylcyclohex-2-en-1-one
PubChem CID170989847
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(4R,5R,6S)-4,5-dihydroxy-2,3-dimethoxy-5,6-dimethylcyclohex-2-en-1-one
SMILESCOC1=C(OC)[C@H](O)[C@](C)(O)[C@H](C)C1=O
InChIInChI=1S/C10H16O5/c1-5-6(11)7(14-3)8(15-4)9(12)10(5,2)13/h5,9,12-13H,1-4H3/t5-,9+,10-/m1/s1
InChIKeyNYDSYZRJVFXWOW-ZVCUKBJDSA-N
XLogP-0.18
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,5R,6S)-4,5-dihydroxy-2,3-dimethoxy-5,6-dimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-4,5-dihydroxy-2,3-dimethoxy-5,6-dimethylcyclohex-2-en-1-one?
The IUPAC name of (4R,5R,6S)-4,5-dihydroxy-2,3-dimethoxy-5,6-dimethylcyclohex-2-en-1-one (CID 170989847) is (4R,5R,6S)-4,5-dihydroxy-2,3-dimethoxy-5,6-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R,6S)-4,5-dihydroxy-2,3-dimethoxy-5,6-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5R,6S)-4,5-dihydroxy-2,3-dimethoxy-5,6-dimethylcyclohex-2-en-1-one is COC1=C(OC)[C@H](O)[C@](C)(O)[C@H](C)C1=O.
What is the InChIKey of (4R,5R,6S)-4,5-dihydroxy-2,3-dimethoxy-5,6-dimethylcyclohex-2-en-1-one?
The InChIKey is NYDSYZRJVFXWOW-ZVCUKBJDSA-N. The full InChI is InChI=1S/C10H16O5/c1-5-6(11)7(14-3)8(15-4)9(12)10(5,2)13/h5,9,12-13H,1-4H3/t5-,9+,10-/m1/s1.
What are the key properties of (4R,5R,6S)-4,5-dihydroxy-2,3-dimethoxy-5,6-dimethylcyclohex-2-en-1-one?
(4R,5R,6S)-4,5-dihydroxy-2,3-dimethoxy-5,6-dimethylcyclohex-2-en-1-one has a molecular weight of 216.23 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-4,5-dihydroxy-2,3-dimethoxy-5,6-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 170989847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).