(3aR,6aR)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one

C11H14O3 — CID 131857536

IUPAC(3aR,6aR)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESC/C=C\C1=C[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C11H14O3/c1-4-5-7-6-8-10(9(7)12)14-11(2,3)13-8/h4-6,8,10H,1-3H3/b5-4-/t8-,10-/m1/s1
InChIKeyYLGJZABOQRJSHN-HNTQOALJSA-N
MW194.23 g/mol
LogP1.59
Rot. Bonds1

About (3aR,6aR)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one

(3aR,6aR)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 131857536) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3aR,6aR)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID131857536
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(3aR,6aR)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESC/C=C\C1=C[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C11H14O3/c1-4-5-7-6-8-10(9(7)12)14-11(2,3)13-8/h4-6,8,10H,1-3H3/b5-4-/t8-,10-/m1/s1
InChIKeyYLGJZABOQRJSHN-HNTQOALJSA-N
XLogP1.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6aR)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (CID 131857536) is (3aR,6aR)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6aR)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6aR)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is C/C=C\C1=C[C@H]2OC(C)(C)O[C@H]2C1=O.
What is the InChIKey of (3aR,6aR)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is YLGJZABOQRJSHN-HNTQOALJSA-N. The full InChI is InChI=1S/C11H14O3/c1-4-5-7-6-8-10(9(7)12)14-11(2,3)13-8/h4-6,8,10H,1-3H3/b5-4-/t8-,10-/m1/s1.
What are the key properties of (3aR,6aR)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
(3aR,6aR)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 194.23 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 131857536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).