methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate

C43H58O10 — CID 11592906

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
SMILESCCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)cc(OCc2ccccc2)c1C(=O)OCc1ccccc1
InChIInChI=1S/C43H58O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-26-33-27-34(52-43-39(46)37(44)38(45)40(53-43)42(48)49-2)28-35(50-29-31-22-17-15-18-23-31)36(33)41(47)51-30-32-24-19-16-20-25-32/h15-20,22-25,27-28,37-40,43-46H,3-14,21,26,29-30H2,1-2H3/t37-,38-,39+,40-,43+/m0/s1
InChIKeyUJRKFGPBTRFKNQ-GIIFBPDBSA-N
MW734.93 g/mol
LogP7.62
Rot. Bonds23

About methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate (PubChem CID 11592906) has the molecular formula C43H58O10 and a molecular weight of 734.93 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
PubChem CID11592906
Molecular FormulaC43H58O10
Molecular Weight734.93 g/mol
Exact Mass734.40
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
SMILESCCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)cc(OCc2ccccc2)c1C(=O)OCc1ccccc1
InChIInChI=1S/C43H58O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-26-33-27-34(52-43-39(46)37(44)38(45)40(53-43)42(48)49-2)28-35(50-29-31-22-17-15-18-23-31)36(33)41(47)51-30-32-24-19-16-20-25-32/h15-20,22-25,27-28,37-40,43-46H,3-14,21,26,29-30H2,1-2H3/t37-,38-,39+,40-,43+/m0/s1
InChIKeyUJRKFGPBTRFKNQ-GIIFBPDBSA-N
XLogP7.62
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.93
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate with MolForge

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Related Compounds

benzyl 4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecyl-6-phenylmethoxybenzoyl]oxy-2-methyl-6-phenylmethoxybenzoate
CID 11600558
methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate
CID 170453628
benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate
CID 11088753
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid
CID 156960848
benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate
CID 15233477
ethyl 2,4-dibutoxy-6-pentylbenzoate
CID 164835885
1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate
CID 169444328
methyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 70562285
methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate
CID 15233470
4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid
CID 171356599
(2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 54752109
2-hexyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 163298741

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate (CID 11592906) is methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate is CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)cc(OCc2ccccc2)c1C(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate?
The InChIKey is UJRKFGPBTRFKNQ-GIIFBPDBSA-N. The full InChI is InChI=1S/C43H58O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-26-33-27-34(52-43-39(46)37(44)38(45)40(53-43)42(48)49-2)28-35(50-29-31-22-17-15-18-23-31)36(33)41(47)51-30-32-24-19-16-20-25-32/h15-20,22-25,27-28,37-40,43-46H,3-14,21,26,29-30H2,1-2H3/t37-,38-,39+,40-,43+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate has a molecular weight of 734.93 g/mol, XLogP of 7.62, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate is sourced from PubChem (CID 11592906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).