1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one

C26H48O8 — CID 90960429

IUPAC1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one
SMILESCCCCCCCCOC1O[C@H](C(=O)C(C)O)[C@](O)(CC(C)C)[C@@](O)(CC(C)C)[C@]1(O)C(C)=O
InChIInChI=1S/C26H48O8/c1-8-9-10-11-12-13-14-33-23-26(32,20(7)28)25(31,16-18(4)5)24(30,15-17(2)3)22(34-23)21(29)19(6)27/h17-19,22-23,27,30-32H,8-16H2,1-7H3/t19?,22-,23?,24-,25+,26+/m1/s1
InChIKeyOZFHBSDWTQKTHD-BMOJHTOXSA-N
MW488.66 g/mol
LogP2.91
Rot. Bonds15

About 1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one

1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one (PubChem CID 90960429) has the molecular formula C26H48O8 and a molecular weight of 488.66 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one
PubChem CID90960429
Molecular FormulaC26H48O8
Molecular Weight488.66 g/mol
Exact Mass488.33
IUPAC Name1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one
SMILESCCCCCCCCOC1O[C@H](C(=O)C(C)O)[C@](O)(CC(C)C)[C@@](O)(CC(C)C)[C@]1(O)C(C)=O
InChIInChI=1S/C26H48O8/c1-8-9-10-11-12-13-14-33-23-26(32,20(7)28)25(31,16-18(4)5)24(30,15-17(2)3)22(34-23)21(29)19(6)27/h17-19,22-23,27,30-32H,8-16H2,1-7H3/t19?,22-,23?,24-,25+,26+/m1/s1
InChIKeyOZFHBSDWTQKTHD-BMOJHTOXSA-N
XLogP2.91
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one with MolForge

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Related Compounds

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atractyloside A [M+H]+
CID 14507473
L-Olivosyl-oleandolide
CID 443565
Antibiotic A-31438
CID 308371
Desacetyllankamycin
CID 198134
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxane-2-carboxylic acid
CID 183838
Menthol glucuronide
CID 71749954
(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25162920
[12-(5-Acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-2-(3-hydroxybutan-2-yl)-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 15560070

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one?
The IUPAC name of 1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one (CID 90960429) is 1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one?
The canonical SMILES for 1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one is CCCCCCCCOC1O[C@H](C(=O)C(C)O)[C@](O)(CC(C)C)[C@@](O)(CC(C)C)[C@]1(O)C(C)=O.
What is the InChIKey of 1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one?
The InChIKey is OZFHBSDWTQKTHD-BMOJHTOXSA-N. The full InChI is InChI=1S/C26H48O8/c1-8-9-10-11-12-13-14-33-23-26(32,20(7)28)25(31,16-18(4)5)24(30,15-17(2)3)22(34-23)21(29)19(6)27/h17-19,22-23,27,30-32H,8-16H2,1-7H3/t19?,22-,23?,24-,25+,26+/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one?
1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one has a molecular weight of 488.66 g/mol, XLogP of 2.91, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 90960429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).