(3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol

C10H16O3 — CID 59753779

IUPAC(3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
SMILESCC[C@]1(O)C=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C10H16O3/c1-4-10(11)6-5-7-8(10)13-9(2,3)12-7/h5-8,11H,4H2,1-3H3/t7-,8-,10-/m0/s1
InChIKeyJNVQZKTZYNPPKN-NRPADANISA-N
MW184.23 g/mol
LogP1.22
Rot. Bonds1

About (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol

(3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol (PubChem CID 59753779) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
PubChem CID59753779
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
SMILESCC[C@]1(O)C=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C10H16O3/c1-4-10(11)6-5-7-8(10)13-9(2,3)12-7/h5-8,11H,4H2,1-3H3/t7-,8-,10-/m0/s1
InChIKeyJNVQZKTZYNPPKN-NRPADANISA-N
XLogP1.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol (CID 59753779) is (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol is CC[C@]1(O)C=C[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is JNVQZKTZYNPPKN-NRPADANISA-N. The full InChI is InChI=1S/C10H16O3/c1-4-10(11)6-5-7-8(10)13-9(2,3)12-7/h5-8,11H,4H2,1-3H3/t7-,8-,10-/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
(3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 184.23 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 59753779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).