(3R,4aR,7aS)-3-ethenyl-7a-hydroxy-3,4a-dimethyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one

C11H16O4 — CID 135069048

IUPAC(3R,4aR,7aS)-3-ethenyl-7a-hydroxy-3,4a-dimethyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one
SMILESC=C[C@@]1(C)C[C@]2(C)C(=O)CC[C@]2(O)OO1
InChIInChI=1S/C11H16O4/c1-4-9(2)7-10(3)8(12)5-6-11(10,13)15-14-9/h4,13H,1,5-7H2,2-3H3/t9-,10+,11-/m0/s1
InChIKeyMQLPTFMKCLWXAN-AXFHLTTASA-N
MW212.24 g/mol
LogP1.34
Rot. Bonds1

About (3R,4aR,7aS)-3-ethenyl-7a-hydroxy-3,4a-dimethyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one

(3R,4aR,7aS)-3-ethenyl-7a-hydroxy-3,4a-dimethyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one (PubChem CID 135069048) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3R,4aR,7aS)-3-ethenyl-7a-hydroxy-3,4a-dimethyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one.

Molecular Properties

Compound Name(3R,4aR,7aS)-3-ethenyl-7a-hydroxy-3,4a-dimethyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one
PubChem CID135069048
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3R,4aR,7aS)-3-ethenyl-7a-hydroxy-3,4a-dimethyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one
SMILESC=C[C@@]1(C)C[C@]2(C)C(=O)CC[C@]2(O)OO1
InChIInChI=1S/C11H16O4/c1-4-9(2)7-10(3)8(12)5-6-11(10,13)15-14-9/h4,13H,1,5-7H2,2-3H3/t9-,10+,11-/m0/s1
InChIKeyMQLPTFMKCLWXAN-AXFHLTTASA-N
XLogP1.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,7aS)-3-ethenyl-7a-hydroxy-3,4a-dimethyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one?
The IUPAC name of (3R,4aR,7aS)-3-ethenyl-7a-hydroxy-3,4a-dimethyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one (CID 135069048) is (3R,4aR,7aS)-3-ethenyl-7a-hydroxy-3,4a-dimethyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one.
What is the SMILES notation for (3R,4aR,7aS)-3-ethenyl-7a-hydroxy-3,4a-dimethyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one?
The canonical SMILES for (3R,4aR,7aS)-3-ethenyl-7a-hydroxy-3,4a-dimethyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one is C=C[C@@]1(C)C[C@]2(C)C(=O)CC[C@]2(O)OO1.
What is the InChIKey of (3R,4aR,7aS)-3-ethenyl-7a-hydroxy-3,4a-dimethyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one?
The InChIKey is MQLPTFMKCLWXAN-AXFHLTTASA-N. The full InChI is InChI=1S/C11H16O4/c1-4-9(2)7-10(3)8(12)5-6-11(10,13)15-14-9/h4,13H,1,5-7H2,2-3H3/t9-,10+,11-/m0/s1.
What are the key properties of (3R,4aR,7aS)-3-ethenyl-7a-hydroxy-3,4a-dimethyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one?
(3R,4aR,7aS)-3-ethenyl-7a-hydroxy-3,4a-dimethyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one has a molecular weight of 212.24 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,7aS)-3-ethenyl-7a-hydroxy-3,4a-dimethyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one is sourced from PubChem (CID 135069048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).