(3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one

C12H14O5 — CID 139589915

IUPAC(3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc(O)c2c(c1)[C@H](O)[C@H](CO)CC2=O
InChIInChI=1S/C12H14O5/c1-17-7-3-8-11(10(15)4-7)9(14)2-6(5-13)12(8)16/h3-4,6,12-13,15-16H,2,5H2,1H3/t6-,12+/m0/s1
InChIKeyNRAJSFHOTNRJER-PWCHPLFNSA-N
MW238.24 g/mol
LogP0.63
Rot. Bonds2

About (3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one

(3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 139589915) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID139589915
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc(O)c2c(c1)[C@H](O)[C@H](CO)CC2=O
InChIInChI=1S/C12H14O5/c1-17-7-3-8-11(10(15)4-7)9(14)2-6(5-13)12(8)16/h3-4,6,12-13,15-16H,2,5H2,1H3/t6-,12+/m0/s1
InChIKeyNRAJSFHOTNRJER-PWCHPLFNSA-N
XLogP0.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one (CID 139589915) is (3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one is COc1cc(O)c2c(c1)[C@H](O)[C@H](CO)CC2=O.
What is the InChIKey of (3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is NRAJSFHOTNRJER-PWCHPLFNSA-N. The full InChI is InChI=1S/C12H14O5/c1-17-7-3-8-11(10(15)4-7)9(14)2-6(5-13)12(8)16/h3-4,6,12-13,15-16H,2,5H2,1H3/t6-,12+/m0/s1.
What are the key properties of (3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
(3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 238.24 g/mol, XLogP of 0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 139589915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).