(3S,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one

C13H22O4 — CID 102179768

IUPAC(3S,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
SMILESCCOC1(OCC)CCC[C@H]2[C@H](C)C(=O)O[C@H]21
InChIInChI=1S/C13H22O4/c1-4-15-13(16-5-2)8-6-7-10-9(3)12(14)17-11(10)13/h9-11H,4-8H2,1-3H3/t9-,10-,11+/m0/s1
InChIKeyCDPASMKUIQMHKE-GARJFASQSA-N
MW242.31 g/mol
LogP2.12
Rot. Bonds4

About (3S,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one

(3S,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one (PubChem CID 102179768) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (3S,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
PubChem CID102179768
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(3S,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
SMILESCCOC1(OCC)CCC[C@H]2[C@H](C)C(=O)O[C@H]21
InChIInChI=1S/C13H22O4/c1-4-15-13(16-5-2)8-6-7-10-9(3)12(14)17-11(10)13/h9-11H,4-8H2,1-3H3/t9-,10-,11+/m0/s1
InChIKeyCDPASMKUIQMHKE-GARJFASQSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(1,4-dioxaspiro[4.5]dec-6-yl)propanoate
CID 3791580
methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 11506757
Methyl 4,7-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 322791
dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate
CID 67511086
Dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate
CID 67511089
2,2-Dimethylhexahydrofuro[3,4-f][1,3]benzodioxol-5(3aH)-one
CID 369600
2,2-Difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate
CID 156684874
Methyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)acetate
CID 67511443
Ethyl 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoate
CID 10562135
Tert-butyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanoate
CID 85424235
(3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one
CID 102179769
(3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
CID 102179770

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3S,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one (CID 102179768) is (3S,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3S,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3S,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one is CCOC1(OCC)CCC[C@H]2[C@H](C)C(=O)O[C@H]21.
What is the InChIKey of (3S,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is CDPASMKUIQMHKE-GARJFASQSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-15-13(16-5-2)8-6-7-10-9(3)12(14)17-11(10)13/h9-11H,4-8H2,1-3H3/t9-,10-,11+/m0/s1.
What are the key properties of (3S,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one?
(3S,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 242.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 102179768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).