(3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol

C12H22O5 — CID 10824321

IUPAC(3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol
SMILESCC(C)(O)C[C@@H]1[C@@H](O)[C@H](O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H22O5/c1-11(2,15)5-6-7(13)8(14)10-9(6)16-12(3,4)17-10/h6-10,13-15H,5H2,1-4H3/t6-,7-,8+,9+,10-/m1/s1
InChIKeyCWFJCPHGCOWOFU-FHNUBNKASA-N
MW246.30 g/mol
LogP0.02
Rot. Bonds2

About (3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol

(3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol (PubChem CID 10824321) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol.

Molecular Properties

Compound Name(3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol
PubChem CID10824321
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol
SMILESCC(C)(O)C[C@@H]1[C@@H](O)[C@H](O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H22O5/c1-11(2,15)5-6-7(13)8(14)10-9(6)16-12(3,4)17-10/h6-10,13-15H,5H2,1-4H3/t6-,7-,8+,9+,10-/m1/s1
InChIKeyCWFJCPHGCOWOFU-FHNUBNKASA-N
XLogP0.02
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol with MolForge

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Related Compounds

(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
CID 10398539
(1R,3S,7S,9S)-8-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 70967855
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 54528686
(3aR,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 22308831
2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,7-diol
CID 14487703
(3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
CID 169294449
6-amino-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 123986902
(3aR,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 10882987
(3aR,4S,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 11089770
(3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol
CID 71506996
(3aR,5S,6S,7R,7aR)-5-(chloromethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 22826240

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol?
The IUPAC name of (3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol (CID 10824321) is (3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol.
What is the SMILES notation for (3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol?
The canonical SMILES for (3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol is CC(C)(O)C[C@@H]1[C@@H](O)[C@H](O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol?
The InChIKey is CWFJCPHGCOWOFU-FHNUBNKASA-N. The full InChI is InChI=1S/C12H22O5/c1-11(2,15)5-6-7(13)8(14)10-9(6)16-12(3,4)17-10/h6-10,13-15H,5H2,1-4H3/t6-,7-,8+,9+,10-/m1/s1.
What are the key properties of (3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol?
(3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol has a molecular weight of 246.30 g/mol, XLogP of 0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol is sourced from PubChem (CID 10824321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).