[(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate

C29H24Br2O6 — CID 13312309

IUPAC[(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate
SMILESCC1(C)O[C@@H](COC(=O)c2ccc3ccccc3c2Br)[C@H](COC(=O)c2ccc3ccccc3c2Br)O1
InChIInChI=1S/C29H24Br2O6/c1-29(2)36-23(15-34-27(32)21-13-11-17-7-3-5-9-19(17)25(21)30)24(37-29)16-35-28(33)22-14-12-18-8-4-6-10-20(18)26(22)31/h3-14,23-24H,15-16H2,1-2H3/t23-,24-/m0/s1
InChIKeyXXRHCKCJAPZRTR-ZEQRLZLVSA-N
MW628.31 g/mol
LogP7.05
Rot. Bonds6

About [(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate

[(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate (PubChem CID 13312309) has the molecular formula C29H24Br2O6 and a molecular weight of 628.31 g/mol. Its IUPAC name is [(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate
PubChem CID13312309
Molecular FormulaC29H24Br2O6
Molecular Weight628.31 g/mol
Exact Mass625.99
IUPAC Name[(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate
SMILESCC1(C)O[C@@H](COC(=O)c2ccc3ccccc3c2Br)[C@H](COC(=O)c2ccc3ccccc3c2Br)O1
InChIInChI=1S/C29H24Br2O6/c1-29(2)36-23(15-34-27(32)21-13-11-17-7-3-5-9-19(17)25(21)30)24(37-29)16-35-28(33)22-14-12-18-8-4-6-10-20(18)26(22)31/h3-14,23-24H,15-16H2,1-2H3/t23-,24-/m0/s1
InChIKeyXXRHCKCJAPZRTR-ZEQRLZLVSA-N
XLogP7.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.31
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate
CID 122378859
[(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate
CID 13312305
methyl 2-[(1-bromonaphthalene-2-carbonyl)amino]propanoate
CID 66701306
(3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate
CID 11328103
[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate
CID 135015021
3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid
CID 18666534
bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] benzene-1,2-dicarboxylate
CID 165344136
[(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(naphthalene-1-carbonyloxy)oxan-2-yl]methyl naphthalene-1-carboxylate
CID 10996510
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(3aR,4S,6S,6aS)-4-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 129440816
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 73056661

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate?
The IUPAC name of [(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate (CID 13312309) is [(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate.
What is the SMILES notation for [(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate?
The canonical SMILES for [(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate is CC1(C)O[C@@H](COC(=O)c2ccc3ccccc3c2Br)[C@H](COC(=O)c2ccc3ccccc3c2Br)O1.
What is the InChIKey of [(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate?
The InChIKey is XXRHCKCJAPZRTR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H24Br2O6/c1-29(2)36-23(15-34-27(32)21-13-11-17-7-3-5-9-19(17)25(21)30)24(37-29)16-35-28(33)22-14-12-18-8-4-6-10-20(18)26(22)31/h3-14,23-24H,15-16H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of [(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate?
[(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate has a molecular weight of 628.31 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate is sourced from PubChem (CID 13312309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).