(3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

C13H18Cl2O5 — CID 11045587

IUPAC(3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESCC1(C)OC[C@H]([C@@H]2OC(=C(Cl)Cl)[C@@H]3OC(C)(C)O[C@H]23)O1
InChIInChI=1S/C13H18Cl2O5/c1-12(2)16-5-6(18-12)7-8-9(10(17-7)11(14)15)20-13(3,4)19-8/h6-9H,5H2,1-4H3/t6-,7+,8-,9-/m1/s1
InChIKeyLJRKGMXVZLZURB-BZNPZCIMSA-N
MW325.19 g/mol
LogP2.70
Rot. Bonds1

About (3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

(3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (PubChem CID 11045587) has the molecular formula C13H18Cl2O5 and a molecular weight of 325.19 g/mol. Its IUPAC name is (3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
PubChem CID11045587
Molecular FormulaC13H18Cl2O5
Molecular Weight325.19 g/mol
Exact Mass324.05
IUPAC Name(3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESCC1(C)OC[C@H]([C@@H]2OC(=C(Cl)Cl)[C@@H]3OC(C)(C)O[C@H]23)O1
InChIInChI=1S/C13H18Cl2O5/c1-12(2)16-5-6(18-12)7-8-9(10(17-7)11(14)15)20-13(3,4)19-8/h6-9H,5H2,1-4H3/t6-,7+,8-,9-/m1/s1
InChIKeyLJRKGMXVZLZURB-BZNPZCIMSA-N
XLogP2.70
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (CID 11045587) is (3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is CC1(C)OC[C@H]([C@@H]2OC(=C(Cl)Cl)[C@@H]3OC(C)(C)O[C@H]23)O1.
What is the InChIKey of (3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The InChIKey is LJRKGMXVZLZURB-BZNPZCIMSA-N. The full InChI is InChI=1S/C13H18Cl2O5/c1-12(2)16-5-6(18-12)7-8-9(10(17-7)11(14)15)20-13(3,4)19-8/h6-9H,5H2,1-4H3/t6-,7+,8-,9-/m1/s1.
What are the key properties of (3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
(3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole has a molecular weight of 325.19 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is sourced from PubChem (CID 11045587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).