(3R,4S)-3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one

C11H12O3 — CID 11830259

IUPAC(3R,4S)-3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc2c(c1)C(=O)C[C@@H](O)[C@H]2O
InChIInChI=1S/C11H12O3/c1-6-2-3-7-8(4-6)9(12)5-10(13)11(7)14/h2-4,10-11,13-14H,5H2,1H3/t10-,11+/m1/s1
InChIKeyMZYNCNMKIDIQCA-MNOVXSKESA-N
MW192.21 g/mol
LogP0.98
Rot. Bonds

About (3R,4S)-3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one

(3R,4S)-3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 11830259) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (3R,4S)-3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(3R,4S)-3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID11830259
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(3R,4S)-3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc2c(c1)C(=O)C[C@@H](O)[C@H]2O
InChIInChI=1S/C11H12O3/c1-6-2-3-7-8(4-6)9(12)5-10(13)11(7)14/h2-4,10-11,13-14H,5H2,1H3/t10-,11+/m1/s1
InChIKeyMZYNCNMKIDIQCA-MNOVXSKESA-N
XLogP0.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (3R,4S)-3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one (CID 11830259) is (3R,4S)-3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (3R,4S)-3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (3R,4S)-3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one is Cc1ccc2c(c1)C(=O)C[C@@H](O)[C@H]2O.
What is the InChIKey of (3R,4S)-3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is MZYNCNMKIDIQCA-MNOVXSKESA-N. The full InChI is InChI=1S/C11H12O3/c1-6-2-3-7-8(4-6)9(12)5-10(13)11(7)14/h2-4,10-11,13-14H,5H2,1H3/t10-,11+/m1/s1.
What are the key properties of (3R,4S)-3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one?
(3R,4S)-3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 192.21 g/mol, XLogP of 0.98, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 11830259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).