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

C8H12O3 — CID 143329157

IUPAC(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)OC2C(=O)CC[C@@H]2O1
InChIInChI=1S/C8H12O3/c1-8(2)10-6-4-3-5(9)7(6)11-8/h6-7H,3-4H2,1-2H3/t6-,7?/m0/s1
InChIKeyNVWKQINXZFLZPL-PKPIPKONSA-N
MW156.18 g/mol
LogP0.87
Rot. Bonds

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

(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 143329157) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID143329157
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)OC2C(=O)CC[C@@H]2O1
InChIInChI=1S/C8H12O3/c1-8(2)10-6-4-3-5(9)7(6)11-8/h6-7H,3-4H2,1-2H3/t6-,7?/m0/s1
InChIKeyNVWKQINXZFLZPL-PKPIPKONSA-N
XLogP0.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (CID 143329157) is (6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is CC1(C)OC2C(=O)CC[C@@H]2O1.
What is the InChIKey of (6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is NVWKQINXZFLZPL-PKPIPKONSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(2)10-6-4-3-5(9)7(6)11-8/h6-7H,3-4H2,1-2H3/t6-,7?/m0/s1.
What are the key properties of (6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 156.18 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 143329157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).