[(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate

C32H53BrO7 — CID 130429324

IUPAC[(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate
SMILESCCCCOCC1O[C@H]([C@H](OC(C)=O)c2ccc(Br)cc2C)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C32H53BrO7/c1-7-11-17-35-22-27-29(36-18-12-8-2)30(37-19-13-9-3)31(38-20-14-10-4)32(40-27)28(39-24(6)34)26-16-15-25(33)21-23(26)5/h15-16,21,27-32H,7-14,17-20,22H2,1-6H3/t27?,28-,29-,30+,31?,32-/m1/s1
InChIKeyQJVQPTGWEOEUKO-WQZJOPOTSA-N
MW629.67 g/mol
LogP7.50
Rot. Bonds20

About [(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate

[(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate (PubChem CID 130429324) has the molecular formula C32H53BrO7 and a molecular weight of 629.67 g/mol. Its IUPAC name is [(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate.

Molecular Properties

Compound Name[(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate
PubChem CID130429324
Molecular FormulaC32H53BrO7
Molecular Weight629.67 g/mol
Exact Mass628.30
IUPAC Name[(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate
SMILESCCCCOCC1O[C@H]([C@H](OC(C)=O)c2ccc(Br)cc2C)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C32H53BrO7/c1-7-11-17-35-22-27-29(36-18-12-8-2)30(37-19-13-9-3)31(38-20-14-10-4)32(40-27)28(39-24(6)34)26-16-15-25(33)21-23(26)5/h15-16,21,27-32H,7-14,17-20,22H2,1-6H3/t27?,28-,29-,30+,31?,32-/m1/s1
InChIKeyQJVQPTGWEOEUKO-WQZJOPOTSA-N
XLogP7.50
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.67
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate?
The IUPAC name of [(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate (CID 130429324) is [(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate.
What is the SMILES notation for [(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate?
The canonical SMILES for [(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate is CCCCOCC1O[C@H]([C@H](OC(C)=O)c2ccc(Br)cc2C)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of [(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate?
The InChIKey is QJVQPTGWEOEUKO-WQZJOPOTSA-N. The full InChI is InChI=1S/C32H53BrO7/c1-7-11-17-35-22-27-29(36-18-12-8-2)30(37-19-13-9-3)31(38-20-14-10-4)32(40-27)28(39-24(6)34)26-16-15-25(33)21-23(26)5/h15-16,21,27-32H,7-14,17-20,22H2,1-6H3/t27?,28-,29-,30+,31?,32-/m1/s1.
What are the key properties of [(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate?
[(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate has a molecular weight of 629.67 g/mol, XLogP of 7.50, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate is sourced from PubChem (CID 130429324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).