4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one

C19H36O7 — CID 121326886

IUPAC4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one
SMILESCCCCCC(CCCC(O)CC(C)=O)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H36O7/c1-4-5-6-9-15(10-7-8-14(21)11-12(2)20)26-19-18(24)17(23)16(22)13(3)25-19/h13-19,21-24H,4-11H2,1-3H3/t13-,14?,15?,16+,17+,18-,19?/m0/s1
InChIKeyKEGQEDODOWXGOO-DNLMIIRRSA-N
MW376.49 g/mol
LogP1.29
Rot. Bonds12

About 4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one

4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one (PubChem CID 121326886) has the molecular formula C19H36O7 and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one.

Molecular Properties

Compound Name4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one
PubChem CID121326886
Molecular FormulaC19H36O7
Molecular Weight376.49 g/mol
Exact Mass376.25
IUPAC Name4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one
SMILESCCCCCC(CCCC(O)CC(C)=O)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H36O7/c1-4-5-6-9-15(10-7-8-14(21)11-12(2)20)26-19-18(24)17(23)16(22)13(3)25-19/h13-19,21-24H,4-11H2,1-3H3/t13-,14?,15?,16+,17+,18-,19?/m0/s1
InChIKeyKEGQEDODOWXGOO-DNLMIIRRSA-N
XLogP1.29
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 58546576
methyl (3S,12S)-3-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadecanoate
CID 25231774
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid
CID 163429661
(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid
CID 155058698
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid
CID 101420107
3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid
CID 58546575
(3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid
CID 129155809
3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid
CID 163115320
propan-2-yl 3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxydecanoate
CID 177245718
3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid
CID 146578756
(2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91508329
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid
CID 90162016

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one?
The IUPAC name of 4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one (CID 121326886) is 4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one.
What is the SMILES notation for 4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one?
The canonical SMILES for 4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one is CCCCCC(CCCC(O)CC(C)=O)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one?
The InChIKey is KEGQEDODOWXGOO-DNLMIIRRSA-N. The full InChI is InChI=1S/C19H36O7/c1-4-5-6-9-15(10-7-8-14(21)11-12(2)20)26-19-18(24)17(23)16(22)13(3)25-19/h13-19,21-24H,4-11H2,1-3H3/t13-,14?,15?,16+,17+,18-,19?/m0/s1.
What are the key properties of 4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one?
4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one has a molecular weight of 376.49 g/mol, XLogP of 1.29, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one is sourced from PubChem (CID 121326886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).