(6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

C13H22O4 — CID 58492837

IUPAC(6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC(C)(C)OC[C@H]1CC(=O)C2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H22O4/c1-12(2,3)15-7-8-6-9(14)11-10(8)16-13(4,5)17-11/h8,10-11H,6-7H2,1-5H3/t8-,10+,11?/m1/s1
InChIKeyUUESWEJJLSMKFT-CROYVZGASA-N
MW242.31 g/mol
LogP1.91
Rot. Bonds2

About (6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

(6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 58492837) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID58492837
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC(C)(C)OC[C@H]1CC(=O)C2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H22O4/c1-12(2,3)15-7-8-6-9(14)11-10(8)16-13(4,5)17-11/h8,10-11H,6-7H2,1-5H3/t8-,10+,11?/m1/s1
InChIKeyUUESWEJJLSMKFT-CROYVZGASA-N
XLogP1.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (CID 58492837) is (6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is CC(C)(C)OC[C@H]1CC(=O)C2OC(C)(C)O[C@H]21.
What is the InChIKey of (6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is UUESWEJJLSMKFT-CROYVZGASA-N. The full InChI is InChI=1S/C13H22O4/c1-12(2,3)15-7-8-6-9(14)11-10(8)16-13(4,5)17-11/h8,10-11H,6-7H2,1-5H3/t8-,10+,11?/m1/s1.
What are the key properties of (6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
(6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 242.31 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 58492837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).