(3R,4S)-4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one

C13H14O5 — CID 170989911

IUPAC(3R,4S)-4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(=O)C[C@@H]1CC(=O)c2c(O)cc(O)cc2[C@H]1O
InChIInChI=1S/C13H14O5/c1-6(14)2-7-3-10(16)12-9(13(7)18)4-8(15)5-11(12)17/h4-5,7,13,15,17-18H,2-3H2,1H3/t7-,13+/m1/s1
InChIKeyOVUCOOAKYGXENQ-UHLUBPPHSA-N
MW250.25 g/mol
LogP1.31
Rot. Bonds2

About (3R,4S)-4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one

(3R,4S)-4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 170989911) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (3R,4S)-4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(3R,4S)-4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID170989911
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(3R,4S)-4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(=O)C[C@@H]1CC(=O)c2c(O)cc(O)cc2[C@H]1O
InChIInChI=1S/C13H14O5/c1-6(14)2-7-3-10(16)12-9(13(7)18)4-8(15)5-11(12)17/h4-5,7,13,15,17-18H,2-3H2,1H3/t7-,13+/m1/s1
InChIKeyOVUCOOAKYGXENQ-UHLUBPPHSA-N
XLogP1.31
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (3R,4S)-4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one (CID 170989911) is (3R,4S)-4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (3R,4S)-4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (3R,4S)-4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one is CC(=O)C[C@@H]1CC(=O)c2c(O)cc(O)cc2[C@H]1O.
What is the InChIKey of (3R,4S)-4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is OVUCOOAKYGXENQ-UHLUBPPHSA-N. The full InChI is InChI=1S/C13H14O5/c1-6(14)2-7-3-10(16)12-9(13(7)18)4-8(15)5-11(12)17/h4-5,7,13,15,17-18H,2-3H2,1H3/t7-,13+/m1/s1.
What are the key properties of (3R,4S)-4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one?
(3R,4S)-4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 250.25 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 170989911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).