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

C24H44O8 — CID 91398623

IUPAC1-[(2S,3S,4S,5S)-5-acetyl-3,4,5-trihydroxy-6-(3-methylpentyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one
SMILESCCCCCCCCOC1(CCC(C)CC)O[C@H](C(=O)C(C)O)[C@@H](O)[C@H](O)[C@]1(O)C(C)=O
InChIInChI=1S/C24H44O8/c1-6-8-9-10-11-12-15-31-23(14-13-16(3)7-2)24(30,18(5)26)22(29)20(28)21(32-23)19(27)17(4)25/h16-17,20-22,25,28-30H,6-15H2,1-5H3/t16?,17?,20-,21-,22+,23?,24-/m1/s1
InChIKeyRSRBCNOXJSFDBA-HOIVPYLGSA-N
MW460.61 g/mol
LogP2.28
Rot. Bonds15

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

1-[(2S,3S,4S,5S)-5-acetyl-3,4,5-trihydroxy-6-(3-methylpentyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one (PubChem CID 91398623) has the molecular formula C24H44O8 and a molecular weight of 460.61 g/mol. Its IUPAC name is 1-[(2S,3S,4S,5S)-5-acetyl-3,4,5-trihydroxy-6-(3-methylpentyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(2S,3S,4S,5S)-5-acetyl-3,4,5-trihydroxy-6-(3-methylpentyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one
PubChem CID91398623
Molecular FormulaC24H44O8
Molecular Weight460.61 g/mol
Exact Mass460.30
IUPAC Name1-[(2S,3S,4S,5S)-5-acetyl-3,4,5-trihydroxy-6-(3-methylpentyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one
SMILESCCCCCCCCOC1(CCC(C)CC)O[C@H](C(=O)C(C)O)[C@@H](O)[C@H](O)[C@]1(O)C(C)=O
InChIInChI=1S/C24H44O8/c1-6-8-9-10-11-12-15-31-23(14-13-16(3)7-2)24(30,18(5)26)22(29)20(28)21(32-23)19(27)17(4)25/h16-17,20-22,25,28-30H,6-15H2,1-5H3/t16?,17?,20-,21-,22+,23?,24-/m1/s1
InChIKeyRSRBCNOXJSFDBA-HOIVPYLGSA-N
XLogP2.28
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 122746
2-(6-(6-(5'-Ethyl-2'-hydroxy-5'-(1-hydroxyethyl)-2,3',4-trimethyl(2,2'-bioxolan)-5-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-2-hydroxy-3,5-dimethyloxan-2-yl)propanoic acid
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Desacetyllankamycin
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Antibiotic X 14889A
CID 13491355

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S,5S)-5-acetyl-3,4,5-trihydroxy-6-(3-methylpentyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one?
The IUPAC name of 1-[(2S,3S,4S,5S)-5-acetyl-3,4,5-trihydroxy-6-(3-methylpentyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one (CID 91398623) is 1-[(2S,3S,4S,5S)-5-acetyl-3,4,5-trihydroxy-6-(3-methylpentyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[(2S,3S,4S,5S)-5-acetyl-3,4,5-trihydroxy-6-(3-methylpentyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one?
The canonical SMILES for 1-[(2S,3S,4S,5S)-5-acetyl-3,4,5-trihydroxy-6-(3-methylpentyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one is CCCCCCCCOC1(CCC(C)CC)O[C@H](C(=O)C(C)O)[C@@H](O)[C@H](O)[C@]1(O)C(C)=O.
What is the InChIKey of 1-[(2S,3S,4S,5S)-5-acetyl-3,4,5-trihydroxy-6-(3-methylpentyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one?
The InChIKey is RSRBCNOXJSFDBA-HOIVPYLGSA-N. The full InChI is InChI=1S/C24H44O8/c1-6-8-9-10-11-12-15-31-23(14-13-16(3)7-2)24(30,18(5)26)22(29)20(28)21(32-23)19(27)17(4)25/h16-17,20-22,25,28-30H,6-15H2,1-5H3/t16?,17?,20-,21-,22+,23?,24-/m1/s1.
What are the key properties of 1-[(2S,3S,4S,5S)-5-acetyl-3,4,5-trihydroxy-6-(3-methylpentyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one?
1-[(2S,3S,4S,5S)-5-acetyl-3,4,5-trihydroxy-6-(3-methylpentyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one has a molecular weight of 460.61 g/mol, XLogP of 2.28, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S,5S)-5-acetyl-3,4,5-trihydroxy-6-(3-methylpentyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 91398623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).