[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate

C25H46O8 — CID 91723132

IUPAC[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCCCCCCCO[C@@H]1[C@@H](OC)O[C@H](COC(C)=O)[C@@H](OCCCCCCC)[C@@H]1OC(C)=O
InChIInChI=1S/C25H46O8/c1-6-8-10-12-14-16-29-22-21(18-31-19(3)26)33-25(28-5)24(23(22)32-20(4)27)30-17-15-13-11-9-7-2/h21-25H,6-18H2,1-5H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyCDSGOWSRRIVCEJ-VAFBSOEGSA-N
MW474.64 g/mol
LogP4.56
Rot. Bonds18

About [(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 91723132) has the molecular formula C25H46O8 and a molecular weight of 474.64 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate
PubChem CID91723132
Molecular FormulaC25H46O8
Molecular Weight474.64 g/mol
Exact Mass474.32
IUPAC Name[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCCCCCCCO[C@@H]1[C@@H](OC)O[C@H](COC(C)=O)[C@@H](OCCCCCCC)[C@@H]1OC(C)=O
InChIInChI=1S/C25H46O8/c1-6-8-10-12-14-16-29-22-21(18-31-19(3)26)33-25(28-5)24(23(22)32-20(4)27)30-17-15-13-11-9-7-2/h21-25H,6-18H2,1-5H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyCDSGOWSRRIVCEJ-VAFBSOEGSA-N
XLogP4.56
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
(3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate
CID 123724883
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate
CID 101206625
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10416815
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate (CID 91723132) is [(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate is CCCCCCCO[C@@H]1[C@@H](OC)O[C@H](COC(C)=O)[C@@H](OCCCCCCC)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is CDSGOWSRRIVCEJ-VAFBSOEGSA-N. The full InChI is InChI=1S/C25H46O8/c1-6-8-10-12-14-16-29-22-21(18-31-19(3)26)33-25(28-5)24(23(22)32-20(4)27)30-17-15-13-11-9-7-2/h21-25H,6-18H2,1-5H3/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 474.64 g/mol, XLogP of 4.56, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91723132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).