(1R,5Z,8R)-8-hydroxy-1-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one

C14H16O3 — CID 102084449

IUPAC(1R,5Z,8R)-8-hydroxy-1-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one
SMILESC[C@H]1COC(=O)/C=C\C[C@@H](O)c2ccccc21
InChIInChI=1S/C14H16O3/c1-10-9-17-14(16)8-4-7-13(15)12-6-3-2-5-11(10)12/h2-6,8,10,13,15H,7,9H2,1H3/b8-4-/t10-,13+/m0/s1
InChIKeyQWPQNGVITBPYTB-HBJYRKAHSA-N
MW232.28 g/mol
LogP2.33
Rot. Bonds

About (1R,5Z,8R)-8-hydroxy-1-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one

(1R,5Z,8R)-8-hydroxy-1-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one (PubChem CID 102084449) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (1R,5Z,8R)-8-hydroxy-1-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one.

Molecular Properties

Compound Name(1R,5Z,8R)-8-hydroxy-1-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one
PubChem CID102084449
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(1R,5Z,8R)-8-hydroxy-1-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one
SMILESC[C@H]1COC(=O)/C=C\C[C@@H](O)c2ccccc21
InChIInChI=1S/C14H16O3/c1-10-9-17-14(16)8-4-7-13(15)12-6-3-2-5-11(10)12/h2-6,8,10,13,15H,7,9H2,1H3/b8-4-/t10-,13+/m0/s1
InChIKeyQWPQNGVITBPYTB-HBJYRKAHSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5Z,8R)-8-hydroxy-1-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one?
The IUPAC name of (1R,5Z,8R)-8-hydroxy-1-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one (CID 102084449) is (1R,5Z,8R)-8-hydroxy-1-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one.
What is the SMILES notation for (1R,5Z,8R)-8-hydroxy-1-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one?
The canonical SMILES for (1R,5Z,8R)-8-hydroxy-1-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one is C[C@H]1COC(=O)/C=C\C[C@@H](O)c2ccccc21.
What is the InChIKey of (1R,5Z,8R)-8-hydroxy-1-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one?
The InChIKey is QWPQNGVITBPYTB-HBJYRKAHSA-N. The full InChI is InChI=1S/C14H16O3/c1-10-9-17-14(16)8-4-7-13(15)12-6-3-2-5-11(10)12/h2-6,8,10,13,15H,7,9H2,1H3/b8-4-/t10-,13+/m0/s1.
What are the key properties of (1R,5Z,8R)-8-hydroxy-1-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one?
(1R,5Z,8R)-8-hydroxy-1-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one has a molecular weight of 232.28 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5Z,8R)-8-hydroxy-1-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one is sourced from PubChem (CID 102084449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).