(2R,8S)-8-hydroxy-2-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one

C14H16O3 — CID 134855880

IUPAC(2R,8S)-8-hydroxy-2-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one
SMILESC[C@@H]1Cc2ccccc2[C@@H](O)CC=CC(=O)O1
InChIInChI=1S/C14H16O3/c1-10-9-11-5-2-3-6-12(11)13(15)7-4-8-14(16)17-10/h2-6,8,10,13,15H,7,9H2,1H3/t10-,13+/m1/s1
InChIKeyGKDTWXBKYPEYIU-MFKMUULPSA-N
MW232.28 g/mol
LogP2.15
Rot. Bonds

About (2R,8S)-8-hydroxy-2-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one

(2R,8S)-8-hydroxy-2-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one (PubChem CID 134855880) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2R,8S)-8-hydroxy-2-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one.

Molecular Properties

Compound Name(2R,8S)-8-hydroxy-2-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one
PubChem CID134855880
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(2R,8S)-8-hydroxy-2-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one
SMILESC[C@@H]1Cc2ccccc2[C@@H](O)CC=CC(=O)O1
InChIInChI=1S/C14H16O3/c1-10-9-11-5-2-3-6-12(11)13(15)7-4-8-14(16)17-10/h2-6,8,10,13,15H,7,9H2,1H3/t10-,13+/m1/s1
InChIKeyGKDTWXBKYPEYIU-MFKMUULPSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,8S)-8-hydroxy-2-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one?
The IUPAC name of (2R,8S)-8-hydroxy-2-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one (CID 134855880) is (2R,8S)-8-hydroxy-2-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one.
What is the SMILES notation for (2R,8S)-8-hydroxy-2-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one?
The canonical SMILES for (2R,8S)-8-hydroxy-2-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one is C[C@@H]1Cc2ccccc2[C@@H](O)CC=CC(=O)O1.
What is the InChIKey of (2R,8S)-8-hydroxy-2-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one?
The InChIKey is GKDTWXBKYPEYIU-MFKMUULPSA-N. The full InChI is InChI=1S/C14H16O3/c1-10-9-11-5-2-3-6-12(11)13(15)7-4-8-14(16)17-10/h2-6,8,10,13,15H,7,9H2,1H3/t10-,13+/m1/s1.
What are the key properties of (2R,8S)-8-hydroxy-2-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one?
(2R,8S)-8-hydroxy-2-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one has a molecular weight of 232.28 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S)-8-hydroxy-2-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one is sourced from PubChem (CID 134855880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).