[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethoxy]oxolan-2-yl]ethyl] acetate

C27H38O18 — CID 134972460

IUPAC[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethoxy]oxolan-2-yl]ethyl] acetate
SMILESCO[C@@H]1O[C@@H](C(CO[C@@H]2O[C@@H](C(COC(C)=O)OC(C)=O)C(OC(C)=O)C2OC(C)=O)OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C27H38O18/c1-11(28)36-9-18(38-12(2)29)21-23(41-15(5)32)25(43-17(7)34)27(45-21)37-10-19(39-13(3)30)20-22(40-14(4)31)24(42-16(6)33)26(35-8)44-20/h18-27H,9-10H2,1-8H3/t18?,19?,20-,21-,22?,23?,24?,25?,26+,27+/m0/s1
InChIKeyDSMWXXPFGVDIAF-PGBKREBCSA-N
MW650.58 g/mol
LogP-0.75
Rot. Bonds14

About [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethoxy]oxolan-2-yl]ethyl] acetate

[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethoxy]oxolan-2-yl]ethyl] acetate (PubChem CID 134972460) has the molecular formula C27H38O18 and a molecular weight of 650.58 g/mol. Its IUPAC name is [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethoxy]oxolan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethoxy]oxolan-2-yl]ethyl] acetate
PubChem CID134972460
Molecular FormulaC27H38O18
Molecular Weight650.58 g/mol
Exact Mass650.21
IUPAC Name[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethoxy]oxolan-2-yl]ethyl] acetate
SMILESCO[C@@H]1O[C@@H](C(CO[C@@H]2O[C@@H](C(COC(C)=O)OC(C)=O)C(OC(C)=O)C2OC(C)=O)OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C27H38O18/c1-11(28)36-9-18(38-12(2)29)21-23(41-15(5)32)25(43-17(7)34)27(45-21)37-10-19(39-13(3)30)20-22(40-14(4)31)24(42-16(6)33)26(35-8)44-20/h18-27H,9-10H2,1-8H3/t18?,19?,20-,21-,22?,23?,24?,25?,26+,27+/m0/s1
InChIKeyDSMWXXPFGVDIAF-PGBKREBCSA-N
XLogP-0.75
TPSA221.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.58
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethoxy]oxolan-2-yl]ethyl] acetate?
The IUPAC name of [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethoxy]oxolan-2-yl]ethyl] acetate (CID 134972460) is [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethoxy]oxolan-2-yl]ethyl] acetate.
What is the SMILES notation for [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethoxy]oxolan-2-yl]ethyl] acetate?
The canonical SMILES for [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethoxy]oxolan-2-yl]ethyl] acetate is CO[C@@H]1O[C@@H](C(CO[C@@H]2O[C@@H](C(COC(C)=O)OC(C)=O)C(OC(C)=O)C2OC(C)=O)OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethoxy]oxolan-2-yl]ethyl] acetate?
The InChIKey is DSMWXXPFGVDIAF-PGBKREBCSA-N. The full InChI is InChI=1S/C27H38O18/c1-11(28)36-9-18(38-12(2)29)21-23(41-15(5)32)25(43-17(7)34)27(45-21)37-10-19(39-13(3)30)20-22(40-14(4)31)24(42-16(6)33)26(35-8)44-20/h18-27H,9-10H2,1-8H3/t18?,19?,20-,21-,22?,23?,24?,25?,26+,27+/m0/s1.
What are the key properties of [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethoxy]oxolan-2-yl]ethyl] acetate?
[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethoxy]oxolan-2-yl]ethyl] acetate has a molecular weight of 650.58 g/mol, XLogP of -0.75, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethoxy]oxolan-2-yl]ethyl] acetate is sourced from PubChem (CID 134972460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).