(3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one

C13H20O6 — CID 46230252

IUPAC(3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one
SMILESCC1(C)O[C@H]2[C@H](O)C[C@@]3(C[C@H]2O1)OC(C)(C)OC3=O
InChIInChI=1S/C13H20O6/c1-11(2)16-8-6-13(5-7(14)9(8)17-11)10(15)18-12(3,4)19-13/h7-9,14H,5-6H2,1-4H3/t7-,8-,9+,13+/m1/s1
InChIKeyXDUHCBIXCVVZDA-SKNMHBRKSA-N
MW272.30 g/mol
LogP0.71
Rot. Bonds

About (3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one

(3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one (PubChem CID 46230252) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one.

Molecular Properties

Compound Name(3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one
PubChem CID46230252
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one
SMILESCC1(C)O[C@H]2[C@H](O)C[C@@]3(C[C@H]2O1)OC(C)(C)OC3=O
InChIInChI=1S/C13H20O6/c1-11(2)16-8-6-13(5-7(14)9(8)17-11)10(15)18-12(3,4)19-13/h7-9,14H,5-6H2,1-4H3/t7-,8-,9+,13+/m1/s1
InChIKeyXDUHCBIXCVVZDA-SKNMHBRKSA-N
XLogP0.71
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one with MolForge

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Related Compounds

chloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate
CID 161223273
(1R,2R,6R,8R)-4,4,8-trimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
CID 54567245
[(1R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one
CID 158830998
[(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one
CID 158830997
ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 129438708
(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 86345872
(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
CID 102460863
4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one
CID 67342047
(3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 101259833
(E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol
CID 90986753
(3aS,7aS)-6-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 66669324
2,2,6,6-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 76653251

Frequently Asked Questions

What is the IUPAC name of (3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one?
The IUPAC name of (3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one (CID 46230252) is (3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one.
What is the SMILES notation for (3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one?
The canonical SMILES for (3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one is CC1(C)O[C@H]2[C@H](O)C[C@@]3(C[C@H]2O1)OC(C)(C)OC3=O.
What is the InChIKey of (3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one?
The InChIKey is XDUHCBIXCVVZDA-SKNMHBRKSA-N. The full InChI is InChI=1S/C13H20O6/c1-11(2)16-8-6-13(5-7(14)9(8)17-11)10(15)18-12(3,4)19-13/h7-9,14H,5-6H2,1-4H3/t7-,8-,9+,13+/m1/s1.
What are the key properties of (3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one?
(3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one has a molecular weight of 272.30 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one is sourced from PubChem (CID 46230252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).