methyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate

C16H24O3 — CID 135012462

IUPACmethyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate
SMILESC=CCC[C@@]12CCCCC[C@]1(C(=O)OC)C=C(C)O2
InChIInChI=1S/C16H24O3/c1-4-5-10-16-11-8-6-7-9-15(16,14(17)18-3)12-13(2)19-16/h4,12H,1,5-11H2,2-3H3/t15-,16-/m1/s1
InChIKeyLJNQLCBOLBSEFF-HZPDHXFCSA-N
MW264.36 g/mol
LogP3.75
Rot. Bonds4

About methyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate

methyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate (PubChem CID 135012462) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate
PubChem CID135012462
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate
SMILESC=CCC[C@@]12CCCCC[C@]1(C(=O)OC)C=C(C)O2
InChIInChI=1S/C16H24O3/c1-4-5-10-16-11-8-6-7-9-15(16,14(17)18-3)12-13(2)19-16/h4,12H,1,5-11H2,2-3H3/t15-,16-/m1/s1
InChIKeyLJNQLCBOLBSEFF-HZPDHXFCSA-N
XLogP3.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3aR,8aS)-4-oxo-1,5,6,7,8,8a-hexahydroazulene-3a-carboxylate
CID 12140623
methyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
CID 135012204
methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
CID 135039870
methyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
CID 135039921
methyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
CID 135039981
methyl (3aS,6aR)-6a-ethyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
CID 135040034
dimethyl 2-(3-methylbuta-1,2-dienyl)-2-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohept-2-en-1-yl]propanedioate
CID 11153571
Methyl 2-tert-butyl-1-oxaspiro[4.5]dec-2-ene-4-carboxylate
CID 12709617
Methyl 2,2,6-trimethyl-9-oxabicyclo[4.2.1]non-1(8)-ene-7-carboxylate
CID 21578459
ethyl 2H,3H,3aH,4H,5H,6H,7H-cyclohepta[b]furan-3a-carboxylate
CID 132398680

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate?
The IUPAC name of methyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate (CID 135012462) is methyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate?
The canonical SMILES for methyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate is C=CCC[C@@]12CCCCC[C@]1(C(=O)OC)C=C(C)O2.
What is the InChIKey of methyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate?
The InChIKey is LJNQLCBOLBSEFF-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-5-10-16-11-8-6-7-9-15(16,14(17)18-3)12-13(2)19-16/h4,12H,1,5-11H2,2-3H3/t15-,16-/m1/s1.
What are the key properties of methyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate?
methyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate is sourced from PubChem (CID 135012462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).