[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-[2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-3-yl] acetate

C26H38O16 — CID 10952172

IUPAC[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-[2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CC[C@@H]2O[C@@H](OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H38O16/c1-11(27)35-19-17(41-25(33-7)23(39-15(5)31)21(19)37-13(3)29)9-10-18-20(36-12(2)28)22(38-14(4)30)24(40-16(6)32)26(34-8)42-18/h17-26H,9-10H2,1-8H3/t17-,18+,19-,20+,21+,22-,23+,24-,25+,26-
InChIKeyMQDROXROKAOHHY-NUIKWOJXSA-N
MW606.57 g/mol
LogP0.10
Rot. Bonds11

About [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-[2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-3-yl] acetate

[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-[2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-3-yl] acetate (PubChem CID 10952172) has the molecular formula C26H38O16 and a molecular weight of 606.57 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-[2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-[2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-3-yl] acetate
PubChem CID10952172
Molecular FormulaC26H38O16
Molecular Weight606.57 g/mol
Exact Mass606.22
IUPAC Name[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-[2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CC[C@@H]2O[C@@H](OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H38O16/c1-11(27)35-19-17(41-25(33-7)23(39-15(5)31)21(19)37-13(3)29)9-10-18-20(36-12(2)28)22(38-14(4)30)24(40-16(6)32)26(34-8)42-18/h17-26H,9-10H2,1-8H3/t17-,18+,19-,20+,21+,22-,23+,24-,25+,26-
InChIKeyMQDROXROKAOHHY-NUIKWOJXSA-N
XLogP0.10
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-[2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-[2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-[2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-3-yl] acetate (CID 10952172) is [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-[2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-[2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-[2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-3-yl] acetate is CO[C@H]1O[C@H](CC[C@@H]2O[C@@H](OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-[2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-3-yl] acetate?
The InChIKey is MQDROXROKAOHHY-NUIKWOJXSA-N. The full InChI is InChI=1S/C26H38O16/c1-11(27)35-19-17(41-25(33-7)23(39-15(5)31)21(19)37-13(3)29)9-10-18-20(36-12(2)28)22(38-14(4)30)24(40-16(6)32)26(34-8)42-18/h17-26H,9-10H2,1-8H3/t17-,18+,19-,20+,21+,22-,23+,24-,25+,26-.
What are the key properties of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-[2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-3-yl] acetate?
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-[2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-3-yl] acetate has a molecular weight of 606.57 g/mol, XLogP of 0.10, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-[2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-3-yl] acetate is sourced from PubChem (CID 10952172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).