[(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate

C77H59NO16 — CID 172964665

IUPAC[(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate
SMILESCO/N=C/[C@H](OC(=O)c1ccc2ccccc2c1)[C@@H](OC(=O)c1ccc2ccccc2c1)[C@@H](O)COC(=O)c1ccc2ccccc2c1.O=C(OC[C@@H]1OC(O)[C@H](OC(=O)c2ccc3ccccc3c2)[C@H]1OC(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIInChI=1S/C39H31NO8.C38H28O8/c1-45-40-23-35(47-38(43)32-18-15-26-9-3-6-12-29(26)21-32)36(48-39(44)33-19-16-27-10-4-7-13-30(27)22-33)34(41)24-46-37(42)31-17-14-25-8-2-5-11-28(25)20-31;39-35(29-16-13-23-7-1-4-10-26(23)19-29)43-22-32-33(45-36(40)30-17-14-24-8-2-5-11-27(24)20-30)34(38(42)44-32)46-37(41)31-18-15-25-9-3-6-12-28(25)21-31/h2-23,34-36,41H,24H2,1H3;1-21,32-34,38,42H,22H2/b40-23+;/t34-,35-,36-;32-,33-,34+,38?/m00/s1
InChIKeyMQNBPWSQQILGRY-FYYUPWNMSA-N
MW1254.31 g/mol
LogP13.22
Rot. Bonds18

About [(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate

[(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate (PubChem CID 172964665) has the molecular formula C77H59NO16 and a molecular weight of 1254.31 g/mol. Its IUPAC name is [(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate
PubChem CID172964665
Molecular FormulaC77H59NO16
Molecular Weight1254.31 g/mol
Exact Mass1253.38
IUPAC Name[(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate
SMILESCO/N=C/[C@H](OC(=O)c1ccc2ccccc2c1)[C@@H](OC(=O)c1ccc2ccccc2c1)[C@@H](O)COC(=O)c1ccc2ccccc2c1.O=C(OC[C@@H]1OC(O)[C@H](OC(=O)c2ccc3ccccc3c2)[C@H]1OC(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIInChI=1S/C39H31NO8.C38H28O8/c1-45-40-23-35(47-38(43)32-18-15-26-9-3-6-12-29(26)21-32)36(48-39(44)33-19-16-27-10-4-7-13-30(27)22-33)34(41)24-46-37(42)31-17-14-25-8-2-5-11-28(25)20-31;39-35(29-16-13-23-7-1-4-10-26(23)19-29)43-22-32-33(45-36(40)30-17-14-24-8-2-5-11-27(24)20-30)34(38(42)44-32)46-37(41)31-18-15-25-9-3-6-12-28(25)21-31/h2-23,34-36,41H,24H2,1H3;1-21,32-34,38,42H,22H2/b40-23+;/t34-,35-,36-;32-,33-,34+,38?/m00/s1
InChIKeyMQNBPWSQQILGRY-FYYUPWNMSA-N
XLogP13.22
TPSA229.08 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.31
LogP ≤ 513.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate with MolForge

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Related Compounds

[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate
CID 118337744
[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate
CID 118688642
[(2R,3R,4S)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate
CID 158886305
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
[(2R,3R,4R,5S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 165347928
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 171121872
[(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate
CID 118688985

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate?
The IUPAC name of [(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate (CID 172964665) is [(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate.
What is the SMILES notation for [(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate?
The canonical SMILES for [(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate is CO/N=C/[C@H](OC(=O)c1ccc2ccccc2c1)[C@@H](OC(=O)c1ccc2ccccc2c1)[C@@H](O)COC(=O)c1ccc2ccccc2c1.O=C(OC[C@@H]1OC(O)[C@H](OC(=O)c2ccc3ccccc3c2)[C@H]1OC(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1.
What is the InChIKey of [(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate?
The InChIKey is MQNBPWSQQILGRY-FYYUPWNMSA-N. The full InChI is InChI=1S/C39H31NO8.C38H28O8/c1-45-40-23-35(47-38(43)32-18-15-26-9-3-6-12-29(26)21-32)36(48-39(44)33-19-16-27-10-4-7-13-30(27)22-33)34(41)24-46-37(42)31-17-14-25-8-2-5-11-28(25)20-31;39-35(29-16-13-23-7-1-4-10-26(23)19-29)43-22-32-33(45-36(40)30-17-14-24-8-2-5-11-27(24)20-30)34(38(42)44-32)46-37(41)31-18-15-25-9-3-6-12-28(25)21-31/h2-23,34-36,41H,24H2,1H3;1-21,32-34,38,42H,22H2/b40-23+;/t34-,35-,36-;32-,33-,34+,38?/m00/s1.
What are the key properties of [(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate?
[(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate has a molecular weight of 1254.31 g/mol, XLogP of 13.22, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate is sourced from PubChem (CID 172964665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).