[(2R,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-yl] acetate

C31H48O12 — CID 23427336

IUPAC[(2R,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O[C@@H]2CO[C@@H](OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H48O12/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-37-30-29(42-23(7)34)27(40-21(5)32)25(17-39-30)43-31-28(41-22(6)33)26(36)24(35)16-38-31/h10,12,14,24-31,35-36H,8-9,11,13,15-17H2,1-7H3/b19-12+,20-14+/t24-,25-,26+,27+,28+,29+,30-,31+/m1/s1
InChIKeyJDZUTRNFTHMPMQ-FHLWXRRMSA-N
MW612.71 g/mol
LogP3.04
Rot. Bonds14

About [(2R,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-yl] acetate

[(2R,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-yl] acetate (PubChem CID 23427336) has the molecular formula C31H48O12 and a molecular weight of 612.71 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-yl] acetate
PubChem CID23427336
Molecular FormulaC31H48O12
Molecular Weight612.71 g/mol
Exact Mass612.31
IUPAC Name[(2R,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O[C@@H]2CO[C@@H](OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H48O12/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-37-30-29(42-23(7)34)27(40-21(5)32)25(17-39-30)43-31-28(41-22(6)33)26(36)24(35)16-38-31/h10,12,14,24-31,35-36H,8-9,11,13,15-17H2,1-7H3/b19-12+,20-14+/t24-,25-,26+,27+,28+,29+,30-,31+/m1/s1
InChIKeyJDZUTRNFTHMPMQ-FHLWXRRMSA-N
XLogP3.04
TPSA156.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-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,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-yl] acetate (CID 23427336) is [(2R,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-yl] acetate is CC(=O)O[C@@H]1[C@H](O[C@@H]2CO[C@@H](OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)OC[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-yl] acetate?
The InChIKey is JDZUTRNFTHMPMQ-FHLWXRRMSA-N. The full InChI is InChI=1S/C31H48O12/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-37-30-29(42-23(7)34)27(40-21(5)32)25(17-39-30)43-31-28(41-22(6)33)26(36)24(35)16-38-31/h10,12,14,24-31,35-36H,8-9,11,13,15-17H2,1-7H3/b19-12+,20-14+/t24-,25-,26+,27+,28+,29+,30-,31+/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-yl] acetate?
[(2R,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-yl] acetate has a molecular weight of 612.71 g/mol, XLogP of 3.04, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-yl] acetate is sourced from PubChem (CID 23427336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).