bis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate

C27H28F2O13 — CID 118108955

IUPACbis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate
SMILESO=C(OC[C@H]1OC(O)[C@@H](F)[C@@H]1OC(=O)OCc1ccccc1)OC[C@H]1OC(O)[C@@H](F)[C@@H]1OC(=O)OCc1ccccc1
InChIInChI=1S/C27H28F2O13/c28-19-21(41-26(33)35-11-15-7-3-1-4-8-15)17(39-23(19)30)13-37-25(32)38-14-18-22(20(29)24(31)40-18)42-27(34)36-12-16-9-5-2-6-10-16/h1-10,17-24,30-31H,11-14H2/t17-,18-,19+,20+,21-,22-,23?,24?/m1/s1
InChIKeyQCQLMWIPNHBUIH-WKHQXQPASA-N
MW598.50 g/mol
LogP2.69
Rot. Bonds10

About bis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate

bis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate (PubChem CID 118108955) has the molecular formula C27H28F2O13 and a molecular weight of 598.50 g/mol. Its IUPAC name is bis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate.

Molecular Properties

Compound Namebis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate
PubChem CID118108955
Molecular FormulaC27H28F2O13
Molecular Weight598.50 g/mol
Exact Mass598.15
IUPAC Namebis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate
SMILESO=C(OC[C@H]1OC(O)[C@@H](F)[C@@H]1OC(=O)OCc1ccccc1)OC[C@H]1OC(O)[C@@H](F)[C@@H]1OC(=O)OCc1ccccc1
InChIInChI=1S/C27H28F2O13/c28-19-21(41-26(33)35-11-15-7-3-1-4-8-15)17(39-23(19)30)13-37-25(32)38-14-18-22(20(29)24(31)40-18)42-27(34)36-12-16-9-5-2-6-10-16/h1-10,17-24,30-31H,11-14H2/t17-,18-,19+,20+,21-,22-,23?,24?/m1/s1
InChIKeyQCQLMWIPNHBUIH-WKHQXQPASA-N
XLogP2.69
TPSA165.51 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-4-fluoro-5-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate
CID 129152365
benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate
CID 10930036
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-methoxy-5-phenylmethoxycarbonyloxy-6-(phenylmethoxycarbonyloxymethyl)oxan-4-yl] acetate
CID 102239275
methyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate
CID 71602266
benzyl oxiran-2-ylmethyl carbonate
CID 88672245
[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2,2,2-trichloroethyl carbonate
CID 15038232
benzyl [(2R,3S,5R)-5-methoxy-4,4-dimethyl-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl] carbonate
CID 170293619
benzyl [3-(ethylamino)oxiran-2-yl]methyl carbonate
CID 175511207
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
benzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate
CID 118108762
[(2R,3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 118108917

Frequently Asked Questions

What is the IUPAC name of bis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate?
The IUPAC name of bis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate (CID 118108955) is bis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate.
What is the SMILES notation for bis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate?
The canonical SMILES for bis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate is O=C(OC[C@H]1OC(O)[C@@H](F)[C@@H]1OC(=O)OCc1ccccc1)OC[C@H]1OC(O)[C@@H](F)[C@@H]1OC(=O)OCc1ccccc1.
What is the InChIKey of bis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate?
The InChIKey is QCQLMWIPNHBUIH-WKHQXQPASA-N. The full InChI is InChI=1S/C27H28F2O13/c28-19-21(41-26(33)35-11-15-7-3-1-4-8-15)17(39-23(19)30)13-37-25(32)38-14-18-22(20(29)24(31)40-18)42-27(34)36-12-16-9-5-2-6-10-16/h1-10,17-24,30-31H,11-14H2/t17-,18-,19+,20+,21-,22-,23?,24?/m1/s1.
What are the key properties of bis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate?
bis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate has a molecular weight of 598.50 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate is sourced from PubChem (CID 118108955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).