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

C9H12O4 — CID 58635890

IUPAC(6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)OC2C(=O)C=C(CO)[C@@H]2O1
InChIInChI=1S/C9H12O4/c1-9(2)12-7-5(4-10)3-6(11)8(7)13-9/h3,7-8,10H,4H2,1-2H3/t7-,8?/m0/s1
InChIKeyCWAJJMDZSZQSCP-JAMMHHFISA-N
MW184.19 g/mol
LogP0.01
Rot. Bonds1

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

(6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 58635890) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID58635890
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)OC2C(=O)C=C(CO)[C@@H]2O1
InChIInChI=1S/C9H12O4/c1-9(2)12-7-5(4-10)3-6(11)8(7)13-9/h3,7-8,10H,4H2,1-2H3/t7-,8?/m0/s1
InChIKeyCWAJJMDZSZQSCP-JAMMHHFISA-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 (6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one with MolForge

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Related Compounds

(3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 152857339
(3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 58635906
(3aS,6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;yttrium
CID 58635907
(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;yttrium
CID 59963005
[(3aR,6S)-2,2,6-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol;yttrium
CID 59088465
(3aS,6R)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 130425860
4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one
CID 162951063
(1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one
CID 139585996
(3aR,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 102136876
(3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one
CID 11469474
CID 88564779
CID 88564779
(6aR)-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 58369294

Frequently Asked Questions

What is the IUPAC name of (6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (CID 58635890) is (6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is CC1(C)OC2C(=O)C=C(CO)[C@@H]2O1.
What is the InChIKey of (6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is CWAJJMDZSZQSCP-JAMMHHFISA-N. The full InChI is InChI=1S/C9H12O4/c1-9(2)12-7-5(4-10)3-6(11)8(7)13-9/h3,7-8,10H,4H2,1-2H3/t7-,8?/m0/s1.
What are the key properties of (6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
(6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[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 (6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 58635890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).