methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

C13H20O4 — CID 66524789

IUPACmethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCCC(CC)O[C@@H]1C=C(C(=O)OC)C[C@@H]2O[C@@H]21
InChIInChI=1S/C13H20O4/c1-4-9(5-2)16-10-6-8(13(14)15-3)7-11-12(10)17-11/h6,9-12H,4-5,7H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyBWNDCLRNSUNXGU-GRYCIOLGSA-N
MW240.30 g/mol
LogP1.83
Rot. Bonds5

About methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (PubChem CID 66524789) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
PubChem CID66524789
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCCC(CC)O[C@@H]1C=C(C(=O)OC)C[C@@H]2O[C@@H]21
InChIInChI=1S/C13H20O4/c1-4-9(5-2)16-10-6-8(13(14)15-3)7-11-12(10)17-11/h6,9-12H,4-5,7H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyBWNDCLRNSUNXGU-GRYCIOLGSA-N
XLogP1.83
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 20651772
methyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 23379220
methyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 91490383
2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid
CID 155662971
ethyl (3R,4R,5R)-4-amino-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90369391
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 11694013
ethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 134896673
ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 146156596
ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 142762316
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
(3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 154639009

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The IUPAC name of methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (CID 66524789) is methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The canonical SMILES for methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is CCC(CC)O[C@@H]1C=C(C(=O)OC)C[C@@H]2O[C@@H]21.
What is the InChIKey of methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The InChIKey is BWNDCLRNSUNXGU-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-9(5-2)16-10-6-8(13(14)15-3)7-11-12(10)17-11/h6,9-12H,4-5,7H2,1-3H3/t10-,11+,12-/m1/s1.
What are the key properties of methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is sourced from PubChem (CID 66524789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).