(3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one

C9H12O4 — CID 101250334

IUPAC(3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2C=CC(=O)[C@]2(CO)O1
InChIInChI=1S/C9H12O4/c1-8(2)12-7-4-3-6(11)9(7,5-10)13-8/h3-4,7,10H,5H2,1-2H3/t7-,9+/m1/s1
InChIKeyKALIKEHHRJGSRJ-APPZFPTMSA-N
MW184.19 g/mol
LogP0.01
Rot. Bonds1

About (3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one

(3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one (PubChem CID 101250334) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one
PubChem CID101250334
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2C=CC(=O)[C@]2(CO)O1
InChIInChI=1S/C9H12O4/c1-8(2)12-7-4-3-6(11)9(7,5-10)13-8/h3-4,7,10H,5H2,1-2H3/t7-,9+/m1/s1
InChIKeyKALIKEHHRJGSRJ-APPZFPTMSA-N
XLogP0.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one with MolForge

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Launch Full Analysis

Related Compounds

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(6R,7S)-6,7-dihydroxy-7-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-9-en-8-one
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5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one
CID 14561931
5-[5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one
CID 76764507
(4S,5R)-4-hydroxy-5-[(E)-3-oxobut-1-enyl]oxolan-3-one
CID 145261689
(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aS,4S,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 161722633
5-Ethoxy-4-hydroxy-5-(2-oxoethenyl)cyclopent-2-en-1-one
CID 174740892
(3aS,6aS)-3a-(methoxymethoxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one
CID 10911304
6-Hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-en-9-one
CID 11735555
5-(Ethoxymethyl)-4,5-dihydroxycyclopent-2-en-1-one
CID 14566501

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one (CID 101250334) is (3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one is CC1(C)O[C@@H]2C=CC(=O)[C@]2(CO)O1.
What is the InChIKey of (3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one?
The InChIKey is KALIKEHHRJGSRJ-APPZFPTMSA-N. The full InChI is InChI=1S/C9H12O4/c1-8(2)12-7-4-3-6(11)9(7,5-10)13-8/h3-4,7,10H,5H2,1-2H3/t7-,9+/m1/s1.
What are the key properties of (3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one?
(3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one has a molecular weight of 184.19 g/mol, XLogP of 0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 101250334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).