methyl (3S,4S,6R)-6-[(3R,4S)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxy-5-phenylmethoxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-methyloxane-2-carboxylate

C29H42O13 — CID 70895186

IUPACmethyl (3S,4S,6R)-6-[(3R,4S)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxy-5-phenylmethoxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-methyloxane-2-carboxylate
SMILESCCC1(C(=O)OC)O[C@@H](O[C@@H]2C(COC(C)=O)OC(O)C(OCc3ccccc3)[C@H]2OC(C)=O)C(OC)[C@@H](OC)[C@@H]1C
InChIInChI=1S/C29H42O13/c1-8-29(28(33)36-7)16(2)21(34-5)25(35-6)27(42-29)41-22-20(15-37-17(3)30)40-26(32)24(23(22)39-18(4)31)38-14-19-12-10-9-11-13-19/h9-13,16,20-27,32H,8,14-15H2,1-7H3/t16-,20?,21-,22+,23-,24?,25?,26?,27+,29?/m0/s1
InChIKeyRVSUIQQORZPNGC-SGRNEPQUSA-N
MW598.64 g/mol
LogP1.51
Rot. Bonds12

About methyl (3S,4S,6R)-6-[(3R,4S)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxy-5-phenylmethoxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-methyloxane-2-carboxylate

methyl (3S,4S,6R)-6-[(3R,4S)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxy-5-phenylmethoxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-methyloxane-2-carboxylate (PubChem CID 70895186) has the molecular formula C29H42O13 and a molecular weight of 598.64 g/mol. Its IUPAC name is methyl (3S,4S,6R)-6-[(3R,4S)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxy-5-phenylmethoxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,6R)-6-[(3R,4S)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxy-5-phenylmethoxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-methyloxane-2-carboxylate
PubChem CID70895186
Molecular FormulaC29H42O13
Molecular Weight598.64 g/mol
Exact Mass598.26
IUPAC Namemethyl (3S,4S,6R)-6-[(3R,4S)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxy-5-phenylmethoxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-methyloxane-2-carboxylate
SMILESCCC1(C(=O)OC)O[C@@H](O[C@@H]2C(COC(C)=O)OC(O)C(OCc3ccccc3)[C@H]2OC(C)=O)C(OC)[C@@H](OC)[C@@H]1C
InChIInChI=1S/C29H42O13/c1-8-29(28(33)36-7)16(2)21(34-5)25(35-6)27(42-29)41-22-20(15-37-17(3)30)40-26(32)24(23(22)39-18(4)31)38-14-19-12-10-9-11-13-19/h9-13,16,20-27,32H,8,14-15H2,1-7H3/t16-,20?,21-,22+,23-,24?,25?,26?,27+,29?/m0/s1
InChIKeyRVSUIQQORZPNGC-SGRNEPQUSA-N
XLogP1.51
TPSA154.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.64
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (3S,4S,6R)-6-[(3R,4S)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxy-5-phenylmethoxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-methyloxane-2-carboxylate with MolForge

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Related Compounds

[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,3R,4S,5S,6S)-6-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 100984999
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888
[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 56635056
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 102377927
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate
CID 90893342
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R,2S,3S,4R,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 25268305
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 54129005
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-3,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101470707

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,6R)-6-[(3R,4S)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxy-5-phenylmethoxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-methyloxane-2-carboxylate?
The IUPAC name of methyl (3S,4S,6R)-6-[(3R,4S)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxy-5-phenylmethoxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-methyloxane-2-carboxylate (CID 70895186) is methyl (3S,4S,6R)-6-[(3R,4S)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxy-5-phenylmethoxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (3S,4S,6R)-6-[(3R,4S)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxy-5-phenylmethoxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-methyloxane-2-carboxylate?
The canonical SMILES for methyl (3S,4S,6R)-6-[(3R,4S)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxy-5-phenylmethoxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-methyloxane-2-carboxylate is CCC1(C(=O)OC)O[C@@H](O[C@@H]2C(COC(C)=O)OC(O)C(OCc3ccccc3)[C@H]2OC(C)=O)C(OC)[C@@H](OC)[C@@H]1C.
What is the InChIKey of methyl (3S,4S,6R)-6-[(3R,4S)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxy-5-phenylmethoxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-methyloxane-2-carboxylate?
The InChIKey is RVSUIQQORZPNGC-SGRNEPQUSA-N. The full InChI is InChI=1S/C29H42O13/c1-8-29(28(33)36-7)16(2)21(34-5)25(35-6)27(42-29)41-22-20(15-37-17(3)30)40-26(32)24(23(22)39-18(4)31)38-14-19-12-10-9-11-13-19/h9-13,16,20-27,32H,8,14-15H2,1-7H3/t16-,20?,21-,22+,23-,24?,25?,26?,27+,29?/m0/s1.
What are the key properties of methyl (3S,4S,6R)-6-[(3R,4S)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxy-5-phenylmethoxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-methyloxane-2-carboxylate?
methyl (3S,4S,6R)-6-[(3R,4S)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxy-5-phenylmethoxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-methyloxane-2-carboxylate has a molecular weight of 598.64 g/mol, XLogP of 1.51, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,6R)-6-[(3R,4S)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxy-5-phenylmethoxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-methyloxane-2-carboxylate is sourced from PubChem (CID 70895186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).