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

C9H13ClO3 — CID 10867449

IUPAC(3aS,4R,6aS)-4-(chloromethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@H]2C=C[C@](O)(CCl)[C@H]2O1
InChIInChI=1S/C9H13ClO3/c1-8(2)12-6-3-4-9(11,5-10)7(6)13-8/h3-4,6-7,11H,5H2,1-2H3/t6-,7-,9-/m0/s1
InChIKeyGPCYHNQUYKDHAP-ZKWXMUAHSA-N
MW204.65 g/mol
LogP1.05
Rot. Bonds1

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

(3aS,4R,6aS)-4-(chloromethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol (PubChem CID 10867449) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is (3aS,4R,6aS)-4-(chloromethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,6aS)-4-(chloromethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
PubChem CID10867449
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Name(3aS,4R,6aS)-4-(chloromethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@H]2C=C[C@](O)(CCl)[C@H]2O1
InChIInChI=1S/C9H13ClO3/c1-8(2)12-6-3-4-9(11,5-10)7(6)13-8/h3-4,6-7,11H,5H2,1-2H3/t6-,7-,9-/m0/s1
InChIKeyGPCYHNQUYKDHAP-ZKWXMUAHSA-N
XLogP1.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4R,6aS)-4-(chloromethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aS)-4-(chloromethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aS,4R,6aS)-4-(chloromethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol (CID 10867449) is (3aS,4R,6aS)-4-(chloromethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aS,4R,6aS)-4-(chloromethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aS,4R,6aS)-4-(chloromethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol is CC1(C)O[C@H]2C=C[C@](O)(CCl)[C@H]2O1.
What is the InChIKey of (3aS,4R,6aS)-4-(chloromethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is GPCYHNQUYKDHAP-ZKWXMUAHSA-N. The full InChI is InChI=1S/C9H13ClO3/c1-8(2)12-6-3-4-9(11,5-10)7(6)13-8/h3-4,6-7,11H,5H2,1-2H3/t6-,7-,9-/m0/s1.
What are the key properties of (3aS,4R,6aS)-4-(chloromethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
(3aS,4R,6aS)-4-(chloromethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 204.65 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aS)-4-(chloromethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 10867449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).