3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol

C12H12O3 — CID 44513691

IUPAC3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol
SMILESCC1OC12C=Cc1cccc(O)c1CO2
InChIInChI=1S/C12H12O3/c1-8-12(15-8)6-5-9-3-2-4-11(13)10(9)7-14-12/h2-6,8,13H,7H2,1H3
InChIKeyOTIAMLFJMRYJPA-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.05
Rot. Bonds

About 3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol

3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol (PubChem CID 44513691) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol.

Molecular Properties

Compound Name3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol
PubChem CID44513691
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol
SMILESCC1OC12C=Cc1cccc(O)c1CO2
InChIInChI=1S/C12H12O3/c1-8-12(15-8)6-5-9-3-2-4-11(13)10(9)7-14-12/h2-6,8,13H,7H2,1H3
InChIKeyOTIAMLFJMRYJPA-UHFFFAOYSA-N
XLogP2.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol?
The IUPAC name of 3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol (CID 44513691) is 3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol.
What is the SMILES notation for 3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol?
The canonical SMILES for 3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol is CC1OC12C=Cc1cccc(O)c1CO2.
What is the InChIKey of 3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol?
The InChIKey is OTIAMLFJMRYJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-8-12(15-8)6-5-9-3-2-4-11(13)10(9)7-14-12/h2-6,8,13H,7H2,1H3.
What are the key properties of 3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol?
3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol has a molecular weight of 204.22 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol is sourced from PubChem (CID 44513691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).