[(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(naphthalene-1-carbonyloxy)oxan-2-yl]methyl naphthalene-1-carboxylate

C50H35BrO9 — CID 10996510

IUPAC[(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(naphthalene-1-carbonyloxy)oxan-2-yl]methyl naphthalene-1-carboxylate
SMILESO=C(OC[C@H]1O[C@H](Br)[C@H](OC(=O)c2cccc3ccccc23)[C@@H](OC(=O)c2cccc3ccccc23)[C@@H]1OC(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C50H35BrO9/c51-46-45(60-50(55)41-28-12-20-33-16-4-8-24-37(33)41)44(59-49(54)40-27-11-19-32-15-3-7-23-36(32)40)43(58-48(53)39-26-10-18-31-14-2-6-22-35(31)39)42(57-46)29-56-47(52)38-25-9-17-30-13-1-5-21-34(30)38/h1-28,42-46H,29H2/t42-,43-,44+,45-,46+/m1/s1
InChIKeyDGRBHUYFLIQKTK-PSKPMRIASA-N
MW859.73 g/mol
LogP10.25
Rot. Bonds9

About [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(naphthalene-1-carbonyloxy)oxan-2-yl]methyl naphthalene-1-carboxylate

[(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(naphthalene-1-carbonyloxy)oxan-2-yl]methyl naphthalene-1-carboxylate (PubChem CID 10996510) has the molecular formula C50H35BrO9 and a molecular weight of 859.73 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(naphthalene-1-carbonyloxy)oxan-2-yl]methyl naphthalene-1-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(naphthalene-1-carbonyloxy)oxan-2-yl]methyl naphthalene-1-carboxylate
PubChem CID10996510
Molecular FormulaC50H35BrO9
Molecular Weight859.73 g/mol
Exact Mass858.15
IUPAC Name[(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(naphthalene-1-carbonyloxy)oxan-2-yl]methyl naphthalene-1-carboxylate
SMILESO=C(OC[C@H]1O[C@H](Br)[C@H](OC(=O)c2cccc3ccccc23)[C@@H](OC(=O)c2cccc3ccccc23)[C@@H]1OC(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C50H35BrO9/c51-46-45(60-50(55)41-28-12-20-33-16-4-8-24-37(33)41)44(59-49(54)40-27-11-19-32-15-3-7-23-36(32)40)43(58-48(53)39-26-10-18-31-14-2-6-22-35(31)39)42(57-46)29-56-47(52)38-25-9-17-30-13-1-5-21-34(30)38/h1-28,42-46H,29H2/t42-,43-,44+,45-,46+/m1/s1
InChIKeyDGRBHUYFLIQKTK-PSKPMRIASA-N
XLogP10.25
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.73
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 59760908
[(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 134878301
[(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate
CID 90669288
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate
CID 10700484
[4-(hydroxymethyl)cyclohexyl]methyl naphthalene-1-carboxylate
CID 154360218
[(2R,3R,4R,5R)-4,5-dibenzoyloxy-6-bromo-3-fluorooxan-2-yl]methyl benzoate
CID 67119991
bromo naphthalene-1-carboxylate
CID 68796403
[(2S,3R,4S,5R)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
CID 98172644
[(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
CID 98172645
piperidin-4-ylmethyl naphthalene-1-carboxylate;hydrochloride
CID 68534065
[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] naphthalene-1-carboxylate
CID 70171082
[(3R,5S,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 90250816

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(naphthalene-1-carbonyloxy)oxan-2-yl]methyl naphthalene-1-carboxylate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(naphthalene-1-carbonyloxy)oxan-2-yl]methyl naphthalene-1-carboxylate (CID 10996510) is [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(naphthalene-1-carbonyloxy)oxan-2-yl]methyl naphthalene-1-carboxylate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(naphthalene-1-carbonyloxy)oxan-2-yl]methyl naphthalene-1-carboxylate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(naphthalene-1-carbonyloxy)oxan-2-yl]methyl naphthalene-1-carboxylate is O=C(OC[C@H]1O[C@H](Br)[C@H](OC(=O)c2cccc3ccccc23)[C@@H](OC(=O)c2cccc3ccccc23)[C@@H]1OC(=O)c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(naphthalene-1-carbonyloxy)oxan-2-yl]methyl naphthalene-1-carboxylate?
The InChIKey is DGRBHUYFLIQKTK-PSKPMRIASA-N. The full InChI is InChI=1S/C50H35BrO9/c51-46-45(60-50(55)41-28-12-20-33-16-4-8-24-37(33)41)44(59-49(54)40-27-11-19-32-15-3-7-23-36(32)40)43(58-48(53)39-26-10-18-31-14-2-6-22-35(31)39)42(57-46)29-56-47(52)38-25-9-17-30-13-1-5-21-34(30)38/h1-28,42-46H,29H2/t42-,43-,44+,45-,46+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(naphthalene-1-carbonyloxy)oxan-2-yl]methyl naphthalene-1-carboxylate?
[(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(naphthalene-1-carbonyloxy)oxan-2-yl]methyl naphthalene-1-carboxylate has a molecular weight of 859.73 g/mol, XLogP of 10.25, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(naphthalene-1-carbonyloxy)oxan-2-yl]methyl naphthalene-1-carboxylate is sourced from PubChem (CID 10996510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).