(4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-naphthalen-2-ylcyclopent-2-en-1-one

C16H14O3 — CID 171055920

IUPAC(4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-naphthalen-2-ylcyclopent-2-en-1-one
SMILESO=C1C=C[C@@](O)(CO)[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C16H14O3/c17-10-16(19)8-7-14(18)15(16)13-6-5-11-3-1-2-4-12(11)9-13/h1-9,15,17,19H,10H2/t15-,16+/m0/s1
InChIKeyXEDLVJREZBIPPG-JKSUJKDBSA-N
MW254.29 g/mol
LogP1.79
Rot. Bonds2

About (4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-naphthalen-2-ylcyclopent-2-en-1-one

(4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-naphthalen-2-ylcyclopent-2-en-1-one (PubChem CID 171055920) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-naphthalen-2-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-naphthalen-2-ylcyclopent-2-en-1-one
PubChem CID171055920
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Name(4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-naphthalen-2-ylcyclopent-2-en-1-one
SMILESO=C1C=C[C@@](O)(CO)[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C16H14O3/c17-10-16(19)8-7-14(18)15(16)13-6-5-11-3-1-2-4-12(11)9-13/h1-9,15,17,19H,10H2/t15-,16+/m0/s1
InChIKeyXEDLVJREZBIPPG-JKSUJKDBSA-N
XLogP1.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-naphthalen-2-ylcyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-naphthalen-2-ylcyclopent-2-en-1-one (CID 171055920) is (4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-naphthalen-2-ylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-naphthalen-2-ylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-naphthalen-2-ylcyclopent-2-en-1-one is O=C1C=C[C@@](O)(CO)[C@H]1c1ccc2ccccc2c1.
What is the InChIKey of (4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-naphthalen-2-ylcyclopent-2-en-1-one?
The InChIKey is XEDLVJREZBIPPG-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H14O3/c17-10-16(19)8-7-14(18)15(16)13-6-5-11-3-1-2-4-12(11)9-13/h1-9,15,17,19H,10H2/t15-,16+/m0/s1.
What are the key properties of (4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-naphthalen-2-ylcyclopent-2-en-1-one?
(4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-naphthalen-2-ylcyclopent-2-en-1-one has a molecular weight of 254.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-naphthalen-2-ylcyclopent-2-en-1-one is sourced from PubChem (CID 171055920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).