(3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-1-one

C14H16O6 — CID 25225507

IUPAC(3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-1-one
SMILESCOc1cc(O)c2c(c1)[C@H](O)[C@](O)(CC(C)=O)CC2=O
InChIInChI=1S/C14H16O6/c1-7(15)5-14(19)6-11(17)12-9(13(14)18)3-8(20-2)4-10(12)16/h3-4,13,16,18-19H,5-6H2,1-2H3/t13-,14-/m0/s1
InChIKeyCYKQKQBPUJQHFY-KBPBESRZSA-N
MW280.28 g/mol
LogP0.73
Rot. Bonds3

About (3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-1-one

(3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-1-one (PubChem CID 25225507) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-1-one
PubChem CID25225507
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-1-one
SMILESCOc1cc(O)c2c(c1)[C@H](O)[C@](O)(CC(C)=O)CC2=O
InChIInChI=1S/C14H16O6/c1-7(15)5-14(19)6-11(17)12-9(13(14)18)3-8(20-2)4-10(12)16/h3-4,13,16,18-19H,5-6H2,1-2H3/t13-,14-/m0/s1
InChIKeyCYKQKQBPUJQHFY-KBPBESRZSA-N
XLogP0.73
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-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 (3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-1-one?
The IUPAC name of (3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-1-one (CID 25225507) is (3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-1-one.
What is the SMILES notation for (3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-1-one?
The canonical SMILES for (3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-1-one is COc1cc(O)c2c(c1)[C@H](O)[C@](O)(CC(C)=O)CC2=O.
What is the InChIKey of (3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-1-one?
The InChIKey is CYKQKQBPUJQHFY-KBPBESRZSA-N. The full InChI is InChI=1S/C14H16O6/c1-7(15)5-14(19)6-11(17)12-9(13(14)18)3-8(20-2)4-10(12)16/h3-4,13,16,18-19H,5-6H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-1-one?
(3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-1-one has a molecular weight of 280.28 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-1-one is sourced from PubChem (CID 25225507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).