1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate

C59H60O15S — CID 102237761

IUPAC1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate
SMILESCCS[C@H]1O[C@H](COC(=O)CC(=O)OC[C@H]2O[C@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C59H60O15S/c1-2-75-59-55(69-36-42-25-13-5-14-26-42)53(68-35-41-23-11-4-12-24-41)51(67-34-40-21-9-3-10-22-40)47(72-59)39-66-49(61)33-48(60)65-38-46-50(62)52(73-56(63)44-29-17-7-18-30-44)54(74-57(64)45-31-19-8-20-32-45)58(71-46)70-37-43-27-15-6-16-28-43/h3-32,46-47,50-55,58-59,62H,2,33-39H2,1H3/t46-,47-,50+,51-,52+,53+,54-,55+,58+,59-/m1/s1
InChIKeyJBFYLVHUYUFCSQ-DDURCWBCSA-N
MW1041.18 g/mol
LogP8.45
Rot. Bonds24

About 1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate

1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate (PubChem CID 102237761) has the molecular formula C59H60O15S and a molecular weight of 1041.18 g/mol. Its IUPAC name is 1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate.

Molecular Properties

Compound Name1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate
PubChem CID102237761
Molecular FormulaC59H60O15S
Molecular Weight1041.18 g/mol
Exact Mass1040.37
IUPAC Name1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate
SMILESCCS[C@H]1O[C@H](COC(=O)CC(=O)OC[C@H]2O[C@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C59H60O15S/c1-2-75-59-55(69-36-42-25-13-5-14-26-42)53(68-35-41-23-11-4-12-24-41)51(67-34-40-21-9-3-10-22-40)47(72-59)39-66-49(61)33-48(60)65-38-46-50(62)52(73-56(63)44-29-17-7-18-30-44)54(74-57(64)45-31-19-8-20-32-45)58(71-46)70-37-43-27-15-6-16-28-43/h3-32,46-47,50-55,58-59,62H,2,33-39H2,1H3/t46-,47-,50+,51-,52+,53+,54-,55+,58+,59-/m1/s1
InChIKeyJBFYLVHUYUFCSQ-DDURCWBCSA-N
XLogP8.45
TPSA180.81 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.18
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate with MolForge

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Related Compounds

3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
CID 11444611
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 10996757
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 134937302
[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 122365994
4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate
CID 101078949
[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101078946
[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 46783493
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 177106735
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775
(2S,3S,4R,5R,6R)-2-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11115680
[(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 100996726

Frequently Asked Questions

What is the IUPAC name of 1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate?
The IUPAC name of 1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate (CID 102237761) is 1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate.
What is the SMILES notation for 1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate?
The canonical SMILES for 1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate is CCS[C@H]1O[C@H](COC(=O)CC(=O)OC[C@H]2O[C@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate?
The InChIKey is JBFYLVHUYUFCSQ-DDURCWBCSA-N. The full InChI is InChI=1S/C59H60O15S/c1-2-75-59-55(69-36-42-25-13-5-14-26-42)53(68-35-41-23-11-4-12-24-41)51(67-34-40-21-9-3-10-22-40)47(72-59)39-66-49(61)33-48(60)65-38-46-50(62)52(73-56(63)44-29-17-7-18-30-44)54(74-57(64)45-31-19-8-20-32-45)58(71-46)70-37-43-27-15-6-16-28-43/h3-32,46-47,50-55,58-59,62H,2,33-39H2,1H3/t46-,47-,50+,51-,52+,53+,54-,55+,58+,59-/m1/s1.
What are the key properties of 1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate?
1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate has a molecular weight of 1041.18 g/mol, XLogP of 8.45, 24 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate is sourced from PubChem (CID 102237761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).