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

C18H22O5 — CID 167461501

IUPAC(3aR,6R,6aR)-2,2-dimethyl-6-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](c3cccc(C4(C)OCCO4)c3)CC(=O)[C@@H]2O1
InChIInChI=1S/C18H22O5/c1-17(2)22-15-13(10-14(19)16(15)23-17)11-5-4-6-12(9-11)18(3)20-7-8-21-18/h4-6,9,13,15-16H,7-8,10H2,1-3H3/t13-,15-,16+/m1/s1
InChIKeyILHJBYPSIPODCD-BMFZPTHFSA-N
MW318.37 g/mol
LogP2.48
Rot. Bonds2

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

(3aR,6R,6aR)-2,2-dimethyl-6-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 167461501) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3aR,6R,6aR)-2,2-dimethyl-6-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6R,6aR)-2,2-dimethyl-6-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID167461501
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(3aR,6R,6aR)-2,2-dimethyl-6-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](c3cccc(C4(C)OCCO4)c3)CC(=O)[C@@H]2O1
InChIInChI=1S/C18H22O5/c1-17(2)22-15-13(10-14(19)16(15)23-17)11-5-4-6-12(9-11)18(3)20-7-8-21-18/h4-6,9,13,15-16H,7-8,10H2,1-3H3/t13-,15-,16+/m1/s1
InChIKeyILHJBYPSIPODCD-BMFZPTHFSA-N
XLogP2.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6R,6aR)-2,2-dimethyl-6-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-2,2-dimethyl-6-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6R,6aR)-2,2-dimethyl-6-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (CID 167461501) is (3aR,6R,6aR)-2,2-dimethyl-6-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-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-(2-methyl-1,3-dioxolan-2-yl)phenyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6R,6aR)-2,2-dimethyl-6-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is CC1(C)O[C@@H]2[C@@H](c3cccc(C4(C)OCCO4)c3)CC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6R,6aR)-2,2-dimethyl-6-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is ILHJBYPSIPODCD-BMFZPTHFSA-N. The full InChI is InChI=1S/C18H22O5/c1-17(2)22-15-13(10-14(19)16(15)23-17)11-5-4-6-12(9-11)18(3)20-7-8-21-18/h4-6,9,13,15-16H,7-8,10H2,1-3H3/t13-,15-,16+/m1/s1.
What are the key properties of (3aR,6R,6aR)-2,2-dimethyl-6-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
(3aR,6R,6aR)-2,2-dimethyl-6-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 318.37 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-2,2-dimethyl-6-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 167461501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).