[(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate

C34H41NO13 — CID 102449202

IUPAC[(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate
SMILESCO[C@@H]1O[C@@H](C)[C@H](O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H]2NC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C34H41NO13/c1-18-25(28-29(33(40-6)42-18)48-34(4,5)47-28)46-32-24(35-19(2)36)27(43-20(3)37)26(45-31(39)22-15-11-8-12-16-22)23(44-32)17-41-30(38)21-13-9-7-10-14-21/h7-16,18,23-29,32-33H,17H2,1-6H3,(H,35,36)/t18-,23+,24-,25-,26+,27+,28+,29+,32+,33+/m0/s1
InChIKeyKQBLICHDRDTMOD-SZSOWWPDSA-N
MW671.70 g/mol
LogP2.53
Rot. Bonds10

About [(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate

[(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 102449202) has the molecular formula C34H41NO13 and a molecular weight of 671.70 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate
PubChem CID102449202
Molecular FormulaC34H41NO13
Molecular Weight671.70 g/mol
Exact Mass671.26
IUPAC Name[(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate
SMILESCO[C@@H]1O[C@@H](C)[C@H](O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H]2NC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C34H41NO13/c1-18-25(28-29(33(40-6)42-18)48-34(4,5)47-28)46-32-24(35-19(2)36)27(43-20(3)37)26(45-31(39)22-15-11-8-12-16-22)23(44-32)17-41-30(38)21-13-9-7-10-14-21/h7-16,18,23-29,32-33H,17H2,1-6H3,(H,35,36)/t18-,23+,24-,25-,26+,27+,28+,29+,32+,33+/m0/s1
InChIKeyKQBLICHDRDTMOD-SZSOWWPDSA-N
XLogP2.53
TPSA163.38 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.70
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 177402689
[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] benzoate
CID 57220921
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 165343467
[(2R,3R,4R,5S,6R)-3-acetamido-2-methoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate
CID 102389941
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-2-methyloxan-3-yl] benzoate
CID 15173442
[(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate
CID 15173467
[(2S,3S,4R,5R,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 132558989
[(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 101264141
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate
CID 71618606
[(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71752681
[(2R,3R,4S,5S)-4-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]oxy-5-[[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-methoxyoxolan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 57380903

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate (CID 102449202) is [(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate is CO[C@@H]1O[C@@H](C)[C@H](O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H]2NC(C)=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate?
The InChIKey is KQBLICHDRDTMOD-SZSOWWPDSA-N. The full InChI is InChI=1S/C34H41NO13/c1-18-25(28-29(33(40-6)42-18)48-34(4,5)47-28)46-32-24(35-19(2)36)27(43-20(3)37)26(45-31(39)22-15-11-8-12-16-22)23(44-32)17-41-30(38)21-13-9-7-10-14-21/h7-16,18,23-29,32-33H,17H2,1-6H3,(H,35,36)/t18-,23+,24-,25-,26+,27+,28+,29+,32+,33+/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate?
[(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 671.70 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 102449202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).