(3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

C13H22O5 — CID 71166935

IUPAC(3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)OCC(C2C[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)O1
InChIInChI=1S/C13H22O5/c1-12(2)15-6-9(17-12)7-5-8-11(10(7)14)18-13(3,4)16-8/h7-11,14H,5-6H2,1-4H3/t7?,8-,9?,10-,11-/m0/s1
InChIKeyWQZRPHDFPZMZDA-CQTQVWDRSA-N
MW258.31 g/mol
LogP1.04
Rot. Bonds1

About (3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

(3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 71166935) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID71166935
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)OCC(C2C[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)O1
InChIInChI=1S/C13H22O5/c1-12(2)15-6-9(17-12)7-5-8-11(10(7)14)18-13(3,4)16-8/h7-11,14H,5-6H2,1-4H3/t7?,8-,9?,10-,11-/m0/s1
InChIKeyWQZRPHDFPZMZDA-CQTQVWDRSA-N
XLogP1.04
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol with MolForge

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Related Compounds

(4aR,7S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 102332171
4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethylcyclopentyl]-2,2-dimethyl-1,3-dioxolane
CID 70943603
(3aR,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 70373210
(6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 58695068
(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 12613921
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871
(4aS,7R,8R,8aR)-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 70997121
(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632
[2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]methanol
CID 85125788
(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
CID 102460863
(1R,6R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecane
CID 71169382
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 71166935) is (3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CC1(C)OCC(C2C[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)O1.
What is the InChIKey of (3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is WQZRPHDFPZMZDA-CQTQVWDRSA-N. The full InChI is InChI=1S/C13H22O5/c1-12(2)15-6-9(17-12)7-5-8-11(10(7)14)18-13(3,4)16-8/h7-11,14H,5-6H2,1-4H3/t7?,8-,9?,10-,11-/m0/s1.
What are the key properties of (3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 258.31 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 71166935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).