[(2S,3R,4R,5R)-5-acetyloxy-6-[(2S,3S,4S,5S,6R)-5-acetyloxy-6-[(1R)-1-acetyloxy-2-methoxyethyl]-3,4-dimethoxyoxan-2-yl]oxy-2,3,4-trimethoxyhexyl] acetate

C27H46O16 — CID 22215496

IUPAC[(2S,3R,4R,5R)-5-acetyloxy-6-[(2S,3S,4S,5S,6R)-5-acetyloxy-6-[(1R)-1-acetyloxy-2-methoxyethyl]-3,4-dimethoxyoxan-2-yl]oxy-2,3,4-trimethoxyhexyl] acetate
SMILESCOC[C@@H](OC(C)=O)[C@H]1O[C@H](OC[C@@H](OC(C)=O)[C@@H](OC)[C@H](OC)[C@H](COC(C)=O)OC)[C@@H](OC)[C@@H](OC)[C@@H]1OC(C)=O
InChIInChI=1S/C27H46O16/c1-14(28)38-12-18(33-6)21(34-7)22(35-8)20(41-16(3)30)13-39-27-26(37-10)24(36-9)25(42-17(4)31)23(43-27)19(11-32-5)40-15(2)29/h18-27H,11-13H2,1-10H3/t18-,19+,20+,21+,22+,23+,24-,25+,26-,27-/m0/s1
InChIKeyVKONQTLTKQFVOW-KWPOTZOPSA-N
MW626.65 g/mol
LogP-0.19
Rot. Bonds19

About [(2S,3R,4R,5R)-5-acetyloxy-6-[(2S,3S,4S,5S,6R)-5-acetyloxy-6-[(1R)-1-acetyloxy-2-methoxyethyl]-3,4-dimethoxyoxan-2-yl]oxy-2,3,4-trimethoxyhexyl] acetate

[(2S,3R,4R,5R)-5-acetyloxy-6-[(2S,3S,4S,5S,6R)-5-acetyloxy-6-[(1R)-1-acetyloxy-2-methoxyethyl]-3,4-dimethoxyoxan-2-yl]oxy-2,3,4-trimethoxyhexyl] acetate (PubChem CID 22215496) has the molecular formula C27H46O16 and a molecular weight of 626.65 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-acetyloxy-6-[(2S,3S,4S,5S,6R)-5-acetyloxy-6-[(1R)-1-acetyloxy-2-methoxyethyl]-3,4-dimethoxyoxan-2-yl]oxy-2,3,4-trimethoxyhexyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-5-acetyloxy-6-[(2S,3S,4S,5S,6R)-5-acetyloxy-6-[(1R)-1-acetyloxy-2-methoxyethyl]-3,4-dimethoxyoxan-2-yl]oxy-2,3,4-trimethoxyhexyl] acetate
PubChem CID22215496
Molecular FormulaC27H46O16
Molecular Weight626.65 g/mol
Exact Mass626.28
IUPAC Name[(2S,3R,4R,5R)-5-acetyloxy-6-[(2S,3S,4S,5S,6R)-5-acetyloxy-6-[(1R)-1-acetyloxy-2-methoxyethyl]-3,4-dimethoxyoxan-2-yl]oxy-2,3,4-trimethoxyhexyl] acetate
SMILESCOC[C@@H](OC(C)=O)[C@H]1O[C@H](OC[C@@H](OC(C)=O)[C@@H](OC)[C@H](OC)[C@H](COC(C)=O)OC)[C@@H](OC)[C@@H](OC)[C@@H]1OC(C)=O
InChIInChI=1S/C27H46O16/c1-14(28)38-12-18(33-6)21(34-7)22(35-8)20(41-16(3)30)13-39-27-26(37-10)24(36-9)25(42-17(4)31)23(43-27)19(11-32-5)40-15(2)29/h18-27H,11-13H2,1-10H3/t18-,19+,20+,21+,22+,23+,24-,25+,26-,27-/m0/s1
InChIKeyVKONQTLTKQFVOW-KWPOTZOPSA-N
XLogP-0.19
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.65
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R)-5-acetyloxy-6-[(2S,3S,4S,5S,6R)-5-acetyloxy-6-[(1R)-1-acetyloxy-2-methoxyethyl]-3,4-dimethoxyoxan-2-yl]oxy-2,3,4-trimethoxyhexyl] 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 [(2S,3R,4R,5R)-5-acetyloxy-6-[(2S,3S,4S,5S,6R)-5-acetyloxy-6-[(1R)-1-acetyloxy-2-methoxyethyl]-3,4-dimethoxyoxan-2-yl]oxy-2,3,4-trimethoxyhexyl] acetate?
The IUPAC name of [(2S,3R,4R,5R)-5-acetyloxy-6-[(2S,3S,4S,5S,6R)-5-acetyloxy-6-[(1R)-1-acetyloxy-2-methoxyethyl]-3,4-dimethoxyoxan-2-yl]oxy-2,3,4-trimethoxyhexyl] acetate (CID 22215496) is [(2S,3R,4R,5R)-5-acetyloxy-6-[(2S,3S,4S,5S,6R)-5-acetyloxy-6-[(1R)-1-acetyloxy-2-methoxyethyl]-3,4-dimethoxyoxan-2-yl]oxy-2,3,4-trimethoxyhexyl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-5-acetyloxy-6-[(2S,3S,4S,5S,6R)-5-acetyloxy-6-[(1R)-1-acetyloxy-2-methoxyethyl]-3,4-dimethoxyoxan-2-yl]oxy-2,3,4-trimethoxyhexyl] acetate?
The canonical SMILES for [(2S,3R,4R,5R)-5-acetyloxy-6-[(2S,3S,4S,5S,6R)-5-acetyloxy-6-[(1R)-1-acetyloxy-2-methoxyethyl]-3,4-dimethoxyoxan-2-yl]oxy-2,3,4-trimethoxyhexyl] acetate is COC[C@@H](OC(C)=O)[C@H]1O[C@H](OC[C@@H](OC(C)=O)[C@@H](OC)[C@H](OC)[C@H](COC(C)=O)OC)[C@@H](OC)[C@@H](OC)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5R)-5-acetyloxy-6-[(2S,3S,4S,5S,6R)-5-acetyloxy-6-[(1R)-1-acetyloxy-2-methoxyethyl]-3,4-dimethoxyoxan-2-yl]oxy-2,3,4-trimethoxyhexyl] acetate?
The InChIKey is VKONQTLTKQFVOW-KWPOTZOPSA-N. The full InChI is InChI=1S/C27H46O16/c1-14(28)38-12-18(33-6)21(34-7)22(35-8)20(41-16(3)30)13-39-27-26(37-10)24(36-9)25(42-17(4)31)23(43-27)19(11-32-5)40-15(2)29/h18-27H,11-13H2,1-10H3/t18-,19+,20+,21+,22+,23+,24-,25+,26-,27-/m0/s1.
What are the key properties of [(2S,3R,4R,5R)-5-acetyloxy-6-[(2S,3S,4S,5S,6R)-5-acetyloxy-6-[(1R)-1-acetyloxy-2-methoxyethyl]-3,4-dimethoxyoxan-2-yl]oxy-2,3,4-trimethoxyhexyl] acetate?
[(2S,3R,4R,5R)-5-acetyloxy-6-[(2S,3S,4S,5S,6R)-5-acetyloxy-6-[(1R)-1-acetyloxy-2-methoxyethyl]-3,4-dimethoxyoxan-2-yl]oxy-2,3,4-trimethoxyhexyl] acetate has a molecular weight of 626.65 g/mol, XLogP of -0.19, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-5-acetyloxy-6-[(2S,3S,4S,5S,6R)-5-acetyloxy-6-[(1R)-1-acetyloxy-2-methoxyethyl]-3,4-dimethoxyoxan-2-yl]oxy-2,3,4-trimethoxyhexyl] acetate is sourced from PubChem (CID 22215496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).