(3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

C15H18O3 — CID 167461286

IUPAC(3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCc1cccc([C@H]2CC(=O)[C@@H]3OC(C)(C)O[C@H]23)c1
InChIInChI=1S/C15H18O3/c1-9-5-4-6-10(7-9)11-8-12(16)14-13(11)17-15(2,3)18-14/h4-7,11,13-14H,8H2,1-3H3/t11-,13-,14+/m1/s1
InChIKeySTOPCRYWOHPLGS-BNOWGMLFSA-N
MW246.31 g/mol
LogP2.57
Rot. Bonds1

About (3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

(3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 167461286) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID167461286
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCc1cccc([C@H]2CC(=O)[C@@H]3OC(C)(C)O[C@H]23)c1
InChIInChI=1S/C15H18O3/c1-9-5-4-6-10(7-9)11-8-12(16)14-13(11)17-15(2,3)18-14/h4-7,11,13-14H,8H2,1-3H3/t11-,13-,14+/m1/s1
InChIKeySTOPCRYWOHPLGS-BNOWGMLFSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (CID 167461286) is (3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is Cc1cccc([C@H]2CC(=O)[C@@H]3OC(C)(C)O[C@H]23)c1.
What is the InChIKey of (3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is STOPCRYWOHPLGS-BNOWGMLFSA-N. The full InChI is InChI=1S/C15H18O3/c1-9-5-4-6-10(7-9)11-8-12(16)14-13(11)17-15(2,3)18-14/h4-7,11,13-14H,8H2,1-3H3/t11-,13-,14+/m1/s1.
What are the key properties of (3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
(3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 246.31 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 167461286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).