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

C13H20O4 — CID 11096724

IUPAC(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC(C)(C)OCC1=CC(=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H20O4/c1-12(2,3)15-7-8-6-9(14)11-10(8)16-13(4,5)17-11/h6,10-11H,7H2,1-5H3/t10-,11+/m0/s1
InChIKeyBBDQIQRUZZQDHN-WDEREUQCSA-N
MW240.30 g/mol
LogP1.83
Rot. Bonds2

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

(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 11096724) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID11096724
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC(C)(C)OCC1=CC(=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H20O4/c1-12(2,3)15-7-8-6-9(14)11-10(8)16-13(4,5)17-11/h6,10-11H,7H2,1-5H3/t10-,11+/m0/s1
InChIKeyBBDQIQRUZZQDHN-WDEREUQCSA-N
XLogP1.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (CID 11096724) is (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is CC(C)(C)OCC1=CC(=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is BBDQIQRUZZQDHN-WDEREUQCSA-N. The full InChI is InChI=1S/C13H20O4/c1-12(2,3)15-7-8-6-9(14)11-10(8)16-13(4,5)17-11/h6,10-11H,7H2,1-5H3/t10-,11+/m0/s1.
What are the key properties of (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 240.30 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 11096724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).