5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol

C30H52Br2Cl2O6 — CID 163116038

IUPAC5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol
SMILESCC(C)(Cl)C(Br)CCC(C)(O)C1CCC(C)(C(O)CCC2OC3(C(C)(O)CCC(Br)C(C)(C)Cl)CCC2(C)O3)O1
InChIInChI=1S/C30H52Br2Cl2O6/c1-24(2,33)19(31)11-14-26(5,36)22-13-15-27(6,38-22)21(35)9-10-23-28(7)17-18-30(39-23,40-28)29(8,37)16-12-20(32)25(3,4)34/h19-23,35-37H,9-18H2,1-8H3
InChIKeyYZARRXISSFENGE-UHFFFAOYSA-N
MW739.45 g/mol
LogP7.35
Rot. Bonds14

About 5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol

5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol (PubChem CID 163116038) has the molecular formula C30H52Br2Cl2O6 and a molecular weight of 739.45 g/mol. Its IUPAC name is 5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol.

Molecular Properties

Compound Name5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol
PubChem CID163116038
Molecular FormulaC30H52Br2Cl2O6
Molecular Weight739.45 g/mol
Exact Mass736.15
IUPAC Name5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol
SMILESCC(C)(Cl)C(Br)CCC(C)(O)C1CCC(C)(C(O)CCC2OC3(C(C)(O)CCC(Br)C(C)(C)Cl)CCC2(C)O3)O1
InChIInChI=1S/C30H52Br2Cl2O6/c1-24(2,33)19(31)11-14-26(5,36)22-13-15-27(6,38-22)21(35)9-10-23-28(7)17-18-30(39-23,40-28)29(8,37)16-12-20(32)25(3,4)34/h19-23,35-37H,9-18H2,1-8H3
InChIKeyYZARRXISSFENGE-UHFFFAOYSA-N
XLogP7.35
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.45
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol?
The IUPAC name of 5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol (CID 163116038) is 5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol.
What is the SMILES notation for 5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol?
The canonical SMILES for 5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol is CC(C)(Cl)C(Br)CCC(C)(O)C1CCC(C)(C(O)CCC2OC3(C(C)(O)CCC(Br)C(C)(C)Cl)CCC2(C)O3)O1.
What is the InChIKey of 5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol?
The InChIKey is YZARRXISSFENGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52Br2Cl2O6/c1-24(2,33)19(31)11-14-26(5,36)22-13-15-27(6,38-22)21(35)9-10-23-28(7)17-18-30(39-23,40-28)29(8,37)16-12-20(32)25(3,4)34/h19-23,35-37H,9-18H2,1-8H3.
What are the key properties of 5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol?
5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol has a molecular weight of 739.45 g/mol, XLogP of 7.35, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol is sourced from PubChem (CID 163116038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).