1,3',3'-trimethylspiro[7-oxabicyclo[4.1.0]heptane-4,2'-oxirane]

C10H16O2 — CID 58785471

IUPAC1,3',3'-trimethylspiro[7-oxabicyclo[4.1.0]heptane-4,2'-oxirane]
SMILESCC12CCC3(CC1O2)OC3(C)C
InChIInChI=1S/C10H16O2/c1-8(2)10(12-8)5-4-9(3)7(6-10)11-9/h7H,4-6H2,1-3H3
InChIKeyDHJQSGYSWNSFIL-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.88
Rot. Bonds

About 1,3',3'-trimethylspiro[7-oxabicyclo[4.1.0]heptane-4,2'-oxirane]

1,3',3'-trimethylspiro[7-oxabicyclo[4.1.0]heptane-4,2'-oxirane] (PubChem CID 58785471) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1,3',3'-trimethylspiro[7-oxabicyclo[4.1.0]heptane-4,2'-oxirane].

Molecular Properties

Compound Name1,3',3'-trimethylspiro[7-oxabicyclo[4.1.0]heptane-4,2'-oxirane]
PubChem CID58785471
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1,3',3'-trimethylspiro[7-oxabicyclo[4.1.0]heptane-4,2'-oxirane]
SMILESCC12CCC3(CC1O2)OC3(C)C
InChIInChI=1S/C10H16O2/c1-8(2)10(12-8)5-4-9(3)7(6-10)11-9/h7H,4-6H2,1-3H3
InChIKeyDHJQSGYSWNSFIL-UHFFFAOYSA-N
XLogP1.88
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3',3'-trimethylspiro[7-oxabicyclo[4.1.0]heptane-4,2'-oxirane]?
The IUPAC name of 1,3',3'-trimethylspiro[7-oxabicyclo[4.1.0]heptane-4,2'-oxirane] (CID 58785471) is 1,3',3'-trimethylspiro[7-oxabicyclo[4.1.0]heptane-4,2'-oxirane].
What is the SMILES notation for 1,3',3'-trimethylspiro[7-oxabicyclo[4.1.0]heptane-4,2'-oxirane]?
The canonical SMILES for 1,3',3'-trimethylspiro[7-oxabicyclo[4.1.0]heptane-4,2'-oxirane] is CC12CCC3(CC1O2)OC3(C)C.
What is the InChIKey of 1,3',3'-trimethylspiro[7-oxabicyclo[4.1.0]heptane-4,2'-oxirane]?
The InChIKey is DHJQSGYSWNSFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(2)10(12-8)5-4-9(3)7(6-10)11-9/h7H,4-6H2,1-3H3.
What are the key properties of 1,3',3'-trimethylspiro[7-oxabicyclo[4.1.0]heptane-4,2'-oxirane]?
1,3',3'-trimethylspiro[7-oxabicyclo[4.1.0]heptane-4,2'-oxirane] has a molecular weight of 168.24 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3',3'-trimethylspiro[7-oxabicyclo[4.1.0]heptane-4,2'-oxirane] is sourced from PubChem (CID 58785471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).