(3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

C17H26O4 — CID 14830717

IUPAC(3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)(OC)OC)=CC[C@H]12
InChIInChI=1S/C17H26O4/c1-11-10-15-14(12(2)16(18)21-15)7-6-13(11)8-9-17(3,19-4)20-5/h6,11,14-15H,2,7-10H2,1,3-5H3/t11-,14+,15+/m0/s1
InChIKeyBIYCTLMIEJRIEX-NILFDRSVSA-N
MW294.39 g/mol
LogP3.23
Rot. Bonds5

About (3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

(3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one (PubChem CID 14830717) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
PubChem CID14830717
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)(OC)OC)=CC[C@H]12
InChIInChI=1S/C17H26O4/c1-11-10-15-14(12(2)16(18)21-15)7-6-13(11)8-9-17(3,19-4)20-5/h6,11,14-15H,2,7-10H2,1,3-5H3/t11-,14+,15+/m0/s1
InChIKeyBIYCTLMIEJRIEX-NILFDRSVSA-N
XLogP3.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The IUPAC name of (3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one (CID 14830717) is (3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one.
What is the SMILES notation for (3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The canonical SMILES for (3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one is C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)(OC)OC)=CC[C@H]12.
What is the InChIKey of (3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The InChIKey is BIYCTLMIEJRIEX-NILFDRSVSA-N. The full InChI is InChI=1S/C17H26O4/c1-11-10-15-14(12(2)16(18)21-15)7-6-13(11)8-9-17(3,19-4)20-5/h6,11,14-15H,2,7-10H2,1,3-5H3/t11-,14+,15+/m0/s1.
What are the key properties of (3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
(3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one has a molecular weight of 294.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one is sourced from PubChem (CID 14830717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).