(3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C15H25BrO6 — CID 24786845

IUPAC(3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OCCCBr)[C@H]2O1
InChIInChI=1S/C15H25BrO6/c1-14(2)18-8-9(20-14)10-11(17-7-5-6-16)12-13(19-10)22-15(3,4)21-12/h9-13H,5-8H2,1-4H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyPKZFRPRWHIGGTN-UJPOAAIJSA-N
MW381.26 g/mol
LogP2.18
Rot. Bonds5

About (3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 24786845) has the molecular formula C15H25BrO6 and a molecular weight of 381.26 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID24786845
Molecular FormulaC15H25BrO6
Molecular Weight381.26 g/mol
Exact Mass380.08
IUPAC Name(3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OCCCBr)[C@H]2O1
InChIInChI=1S/C15H25BrO6/c1-14(2)18-8-9(20-14)10-11(17-7-5-6-16)12-13(19-10)22-15(3,4)21-12/h9-13H,5-8H2,1-4H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyPKZFRPRWHIGGTN-UJPOAAIJSA-N
XLogP2.18
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 24786845) is (3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OCCCBr)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is PKZFRPRWHIGGTN-UJPOAAIJSA-N. The full InChI is InChI=1S/C15H25BrO6/c1-14(2)18-8-9(20-14)10-11(17-7-5-6-16)12-13(19-10)22-15(3,4)21-12/h9-13H,5-8H2,1-4H3/t9-,10-,11+,12-,13-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 381.26 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 24786845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).