[(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate

C30H40O13S — CID 129192314

IUPAC[(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](O[C@H]2C(COC(C)=O)O[C@@H](Sc3ccccc3)C(OC(C)=O)[C@H]2C)C(OC(C)=O)[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C30H40O13S/c1-15-25(38-19(5)33)23(13-36-17(3)31)41-29(27(15)39-20(6)34)43-26-16(2)28(40-21(7)35)30(42-24(26)14-37-18(4)32)44-22-11-9-8-10-12-22/h8-12,15-16,23-30H,13-14H2,1-7H3/t15-,16-,23?,24?,25+,26+,27?,28?,29-,30-/m0/s1
InChIKeyAXNGCEVRKWQXQJ-QPJFVIAYSA-N
MW640.70 g/mol
LogP2.81
Rot. Bonds11

About [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate

[(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate (PubChem CID 129192314) has the molecular formula C30H40O13S and a molecular weight of 640.70 g/mol. Its IUPAC name is [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate
PubChem CID129192314
Molecular FormulaC30H40O13S
Molecular Weight640.70 g/mol
Exact Mass640.22
IUPAC Name[(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](O[C@H]2C(COC(C)=O)O[C@@H](Sc3ccccc3)C(OC(C)=O)[C@H]2C)C(OC(C)=O)[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C30H40O13S/c1-15-25(38-19(5)33)23(13-36-17(3)31)41-29(27(15)39-20(6)34)43-26-16(2)28(40-21(7)35)30(42-24(26)14-37-18(4)32)44-22-11-9-8-10-12-22/h8-12,15-16,23-30H,13-14H2,1-7H3/t15-,16-,23?,24?,25+,26+,27?,28?,29-,30-/m0/s1
InChIKeyAXNGCEVRKWQXQJ-QPJFVIAYSA-N
XLogP2.81
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.70
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate (CID 129192314) is [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](O[C@H]2C(COC(C)=O)O[C@@H](Sc3ccccc3)C(OC(C)=O)[C@H]2C)C(OC(C)=O)[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate?
The InChIKey is AXNGCEVRKWQXQJ-QPJFVIAYSA-N. The full InChI is InChI=1S/C30H40O13S/c1-15-25(38-19(5)33)23(13-36-17(3)31)41-29(27(15)39-20(6)34)43-26-16(2)28(40-21(7)35)30(42-24(26)14-37-18(4)32)44-22-11-9-8-10-12-22/h8-12,15-16,23-30H,13-14H2,1-7H3/t15-,16-,23?,24?,25+,26+,27?,28?,29-,30-/m0/s1.
What are the key properties of [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate?
[(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate has a molecular weight of 640.70 g/mol, XLogP of 2.81, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 129192314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).