(1-methoxycyclohexa-2,4-dien-1-yl)-[(2S,3R)-3-propan-2-yloxiran-2-yl]methanone

C13H18O3 — CID 87795115

IUPAC(1-methoxycyclohexa-2,4-dien-1-yl)-[(2S,3R)-3-propan-2-yloxiran-2-yl]methanone
SMILESCOC1(C(=O)[C@H]2O[C@@H]2C(C)C)C=CC=CC1
InChIInChI=1S/C13H18O3/c1-9(2)10-11(16-10)12(14)13(15-3)7-5-4-6-8-13/h4-7,9-11H,8H2,1-3H3/t10-,11+,13?/m1/s1
InChIKeyFHXBDILZBDZLCY-ILWADHIDSA-N
MW222.28 g/mol
LogP1.88
Rot. Bonds4

About (1-methoxycyclohexa-2,4-dien-1-yl)-[(2S,3R)-3-propan-2-yloxiran-2-yl]methanone

(1-methoxycyclohexa-2,4-dien-1-yl)-[(2S,3R)-3-propan-2-yloxiran-2-yl]methanone (PubChem CID 87795115) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1-methoxycyclohexa-2,4-dien-1-yl)-[(2S,3R)-3-propan-2-yloxiran-2-yl]methanone.

Molecular Properties

Compound Name(1-methoxycyclohexa-2,4-dien-1-yl)-[(2S,3R)-3-propan-2-yloxiran-2-yl]methanone
PubChem CID87795115
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1-methoxycyclohexa-2,4-dien-1-yl)-[(2S,3R)-3-propan-2-yloxiran-2-yl]methanone
SMILESCOC1(C(=O)[C@H]2O[C@@H]2C(C)C)C=CC=CC1
InChIInChI=1S/C13H18O3/c1-9(2)10-11(16-10)12(14)13(15-3)7-5-4-6-8-13/h4-7,9-11H,8H2,1-3H3/t10-,11+,13?/m1/s1
InChIKeyFHXBDILZBDZLCY-ILWADHIDSA-N
XLogP1.88
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
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 (1-methoxycyclohexa-2,4-dien-1-yl)-[(2S,3R)-3-propan-2-yloxiran-2-yl]methanone?
The IUPAC name of (1-methoxycyclohexa-2,4-dien-1-yl)-[(2S,3R)-3-propan-2-yloxiran-2-yl]methanone (CID 87795115) is (1-methoxycyclohexa-2,4-dien-1-yl)-[(2S,3R)-3-propan-2-yloxiran-2-yl]methanone.
What is the SMILES notation for (1-methoxycyclohexa-2,4-dien-1-yl)-[(2S,3R)-3-propan-2-yloxiran-2-yl]methanone?
The canonical SMILES for (1-methoxycyclohexa-2,4-dien-1-yl)-[(2S,3R)-3-propan-2-yloxiran-2-yl]methanone is COC1(C(=O)[C@H]2O[C@@H]2C(C)C)C=CC=CC1.
What is the InChIKey of (1-methoxycyclohexa-2,4-dien-1-yl)-[(2S,3R)-3-propan-2-yloxiran-2-yl]methanone?
The InChIKey is FHXBDILZBDZLCY-ILWADHIDSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)10-11(16-10)12(14)13(15-3)7-5-4-6-8-13/h4-7,9-11H,8H2,1-3H3/t10-,11+,13?/m1/s1.
What are the key properties of (1-methoxycyclohexa-2,4-dien-1-yl)-[(2S,3R)-3-propan-2-yloxiran-2-yl]methanone?
(1-methoxycyclohexa-2,4-dien-1-yl)-[(2S,3R)-3-propan-2-yloxiran-2-yl]methanone has a molecular weight of 222.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxycyclohexa-2,4-dien-1-yl)-[(2S,3R)-3-propan-2-yloxiran-2-yl]methanone is sourced from PubChem (CID 87795115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).