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

C16H18O4 — CID 11000250

IUPAC(3aR,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2C(COCc3ccccc3)=CC(=O)[C@@H]2O1
InChIInChI=1S/C16H18O4/c1-16(2)19-14-12(8-13(17)15(14)20-16)10-18-9-11-6-4-3-5-7-11/h3-8,14-15H,9-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyIMMAKCSFQZGDHG-CABCVRRESA-N
MW274.32 g/mol
LogP2.23
Rot. Bonds4

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

(3aR,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 11000250) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3aR,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID11000250
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(3aR,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2C(COCc3ccccc3)=CC(=O)[C@@H]2O1
InChIInChI=1S/C16H18O4/c1-16(2)19-14-12(8-13(17)15(14)20-16)10-18-9-11-6-4-3-5-7-11/h3-8,14-15H,9-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyIMMAKCSFQZGDHG-CABCVRRESA-N
XLogP2.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (CID 11000250) is (3aR,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is CC1(C)O[C@@H]2C(COCc3ccccc3)=CC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is IMMAKCSFQZGDHG-CABCVRRESA-N. The full InChI is InChI=1S/C16H18O4/c1-16(2)19-14-12(8-13(17)15(14)20-16)10-18-9-11-6-4-3-5-7-11/h3-8,14-15H,9-10H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (3aR,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
(3aR,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 274.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 11000250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).