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

C10H12O3 — CID 155334806

IUPAC(3aR,6aR)-6-ethenyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESC=CC1=CC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H12O3/c1-4-6-5-7(11)9-8(6)12-10(2,3)13-9/h4-5,8-9H,1H2,2-3H3/t8-,9+/m1/s1
InChIKeyNOHHUNVSVZKFIY-BDAKNGLRSA-N
MW180.20 g/mol
LogP1.20
Rot. Bonds1

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

(3aR,6aR)-6-ethenyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 155334806) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (3aR,6aR)-6-ethenyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-6-ethenyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID155334806
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(3aR,6aR)-6-ethenyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESC=CC1=CC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H12O3/c1-4-6-5-7(11)9-8(6)12-10(2,3)13-9/h4-5,8-9H,1H2,2-3H3/t8-,9+/m1/s1
InChIKeyNOHHUNVSVZKFIY-BDAKNGLRSA-N
XLogP1.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6-ethenyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6aR)-6-ethenyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (CID 155334806) is (3aR,6aR)-6-ethenyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6aR)-6-ethenyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6aR)-6-ethenyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is C=CC1=CC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6aR)-6-ethenyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is NOHHUNVSVZKFIY-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H12O3/c1-4-6-5-7(11)9-8(6)12-10(2,3)13-9/h4-5,8-9H,1H2,2-3H3/t8-,9+/m1/s1.
What are the key properties of (3aR,6aR)-6-ethenyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
(3aR,6aR)-6-ethenyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 180.20 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-6-ethenyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 155334806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).