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

C12H20O4 — CID 102179770

IUPAC(3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
SMILESCCOC1(OCC)CCC[C@H]2CC(=O)O[C@H]21
InChIInChI=1S/C12H20O4/c1-3-14-12(15-4-2)7-5-6-9-8-10(13)16-11(9)12/h9,11H,3-8H2,1-2H3/t9-,11+/m0/s1
InChIKeyRUTDYHOOASSLCI-GXSJLCMTSA-N
MW228.29 g/mol
LogP1.87
Rot. Bonds4

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

(3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one (PubChem CID 102179770) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
PubChem CID102179770
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
SMILESCCOC1(OCC)CCC[C@H]2CC(=O)O[C@H]21
InChIInChI=1S/C12H20O4/c1-3-14-12(15-4-2)7-5-6-9-8-10(13)16-11(9)12/h9,11H,3-8H2,1-2H3/t9-,11+/m0/s1
InChIKeyRUTDYHOOASSLCI-GXSJLCMTSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one with MolForge

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Related Compounds

Ethyl 1,4-dioxaspiro(4.5)decane-8-carboxylate
CID 10488810
Methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 10845708
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 (3aR,5R,7R,7aS)-hexahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 165341664
Methyl 4,7-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 322791
4,7-Methano-1,3-dioxolo(4,5-c)oxepin-6(4H)-one, tetrahydro-2,2-dimethyl-
CID 287228
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

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one (CID 102179770) is (3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one is CCOC1(OCC)CCC[C@H]2CC(=O)O[C@H]21.
What is the InChIKey of (3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is RUTDYHOOASSLCI-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-14-12(15-4-2)7-5-6-9-8-10(13)16-11(9)12/h9,11H,3-8H2,1-2H3/t9-,11+/m0/s1.
What are the key properties of (3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one?
(3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 102179770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).