(3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol

C9H14O4 — CID 11321372

IUPAC(3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@H]2C=C[C@](O)(CO)[C@H]2O1
InChIInChI=1S/C9H14O4/c1-8(2)12-6-3-4-9(11,5-10)7(6)13-8/h3-4,6-7,10-11H,5H2,1-2H3/t6-,7-,9-/m0/s1
InChIKeyBJJARWFOVJRFNU-ZKWXMUAHSA-N
MW186.21 g/mol
LogP-0.20
Rot. Bonds1

About (3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol

(3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol (PubChem CID 11321372) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
PubChem CID11321372
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@H]2C=C[C@](O)(CO)[C@H]2O1
InChIInChI=1S/C9H14O4/c1-8(2)12-6-3-4-9(11,5-10)7(6)13-8/h3-4,6-7,10-11H,5H2,1-2H3/t6-,7-,9-/m0/s1
InChIKeyBJJARWFOVJRFNU-ZKWXMUAHSA-N
XLogP-0.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 10710402
[(3aR,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,7a-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 166975647
(3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol
CID 102391654
(3aS,4S,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol
CID 102391657
[(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol
CID 53388455
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
(1R,5S)-6-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.1.0]hexane-6-carboxylic acid
CID 129321150
[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 10943172
(3aR,5R,6S,6aR)-5,6-bis(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 58503396
(1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl)methanol
CID 100930541
(3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane
CID 158335466
2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol
CID 121233009

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol (CID 11321372) is (3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol is CC1(C)O[C@H]2C=C[C@](O)(CO)[C@H]2O1.
What is the InChIKey of (3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is BJJARWFOVJRFNU-ZKWXMUAHSA-N. The full InChI is InChI=1S/C9H14O4/c1-8(2)12-6-3-4-9(11,5-10)7(6)13-8/h3-4,6-7,10-11H,5H2,1-2H3/t6-,7-,9-/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
(3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 186.21 g/mol, XLogP of -0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 11321372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).