(2S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol

C7H10O2 — CID 163621499

IUPAC(2S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol
SMILESCC1=C[C@H](O)C2OC2C1
InChIInChI=1S/C7H10O2/c1-4-2-5(8)7-6(3-4)9-7/h2,5-8H,3H2,1H3/t5-,6?,7?/m0/s1
InChIKeyHOMRZXPJCCNHND-VTSJMVTISA-N
MW126.15 g/mol
LogP0.46
Rot. Bonds

About (2S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol

(2S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol (PubChem CID 163621499) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is (2S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol.

Molecular Properties

Compound Name(2S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol
PubChem CID163621499
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name(2S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol
SMILESCC1=C[C@H](O)C2OC2C1
InChIInChI=1S/C7H10O2/c1-4-2-5(8)7-6(3-4)9-7/h2,5-8H,3H2,1H3/t5-,6?,7?/m0/s1
InChIKeyHOMRZXPJCCNHND-VTSJMVTISA-N
XLogP0.46
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The IUPAC name of (2S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol (CID 163621499) is (2S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol.
What is the SMILES notation for (2S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The canonical SMILES for (2S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol is CC1=C[C@H](O)C2OC2C1.
What is the InChIKey of (2S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The InChIKey is HOMRZXPJCCNHND-VTSJMVTISA-N. The full InChI is InChI=1S/C7H10O2/c1-4-2-5(8)7-6(3-4)9-7/h2,5-8H,3H2,1H3/t5-,6?,7?/m0/s1.
What are the key properties of (2S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
(2S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol has a molecular weight of 126.15 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol is sourced from PubChem (CID 163621499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).