(3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one

C10H14O4 — CID 102179769

IUPAC(3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one
SMILESO=C1C[C@@H]2CCCC3(OCCO3)[C@@H]2O1
InChIInChI=1S/C10H14O4/c11-8-6-7-2-1-3-10(9(7)14-8)12-4-5-13-10/h7,9H,1-6H2/t7-,9+/m0/s1
InChIKeyNBINYSMAUFZERZ-IONNQARKSA-N
MW198.22 g/mol
LogP0.85
Rot. Bonds

About (3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one

(3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one (PubChem CID 102179769) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one.

Molecular Properties

Compound Name(3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one
PubChem CID102179769
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one
SMILESO=C1C[C@@H]2CCCC3(OCCO3)[C@@H]2O1
InChIInChI=1S/C10H14O4/c11-8-6-7-2-1-3-10(9(7)14-8)12-4-5-13-10/h7,9H,1-6H2/t7-,9+/m0/s1
InChIKeyNBINYSMAUFZERZ-IONNQARKSA-N
XLogP0.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 11506757
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
Methyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)acetate
CID 67511443
(3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
CID 102179770
(3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione
CID 139039739
8,8-Dimethyl-7,9-dioxabicyclo[4.3.0]nonane-3-carboxylicacid, methyl ester
CID 536411
(3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one
CID 10823117
(1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
CID 14525423
2-Methylpropyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 57601544
Methyl 2-oxohexahydro-2H-1,3-benzodioxole-5-carboxylate
CID 58416671
(2-Oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 59844677

Frequently Asked Questions

What is the IUPAC name of (3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one?
The IUPAC name of (3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one (CID 102179769) is (3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one.
What is the SMILES notation for (3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one?
The canonical SMILES for (3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one is O=C1C[C@@H]2CCCC3(OCCO3)[C@@H]2O1.
What is the InChIKey of (3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one?
The InChIKey is NBINYSMAUFZERZ-IONNQARKSA-N. The full InChI is InChI=1S/C10H14O4/c11-8-6-7-2-1-3-10(9(7)14-8)12-4-5-13-10/h7,9H,1-6H2/t7-,9+/m0/s1.
What are the key properties of (3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one?
(3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one has a molecular weight of 198.22 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one is sourced from PubChem (CID 102179769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).