[(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate

C28H52O7 — CID 163037230

IUPAC[(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate
SMILESCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)C[C@H](C[C@@H]1C[C@@H](O)CC(=O)O1)OC(C)=O
InChIInChI=1S/C28H52O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)17-24(31)18-26(34-22(2)29)21-27-19-25(32)20-28(33)35-27/h23-27,30-32H,3-21H2,1-2H3/t23-,24-,25+,26+,27-/m0/s1
InChIKeyRDGZXVIPYWJQBR-KDDYYSGWSA-N
MW500.72 g/mol
LogP5.36
Rot. Bonds21

About [(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate

[(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate (PubChem CID 163037230) has the molecular formula C28H52O7 and a molecular weight of 500.72 g/mol. Its IUPAC name is [(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate
PubChem CID163037230
Molecular FormulaC28H52O7
Molecular Weight500.72 g/mol
Exact Mass500.37
IUPAC Name[(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate
SMILESCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)C[C@H](C[C@@H]1C[C@@H](O)CC(=O)O1)OC(C)=O
InChIInChI=1S/C28H52O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)17-24(31)18-26(34-22(2)29)21-27-19-25(32)20-28(33)35-27/h23-27,30-32H,3-21H2,1-2H3/t23-,24-,25+,26+,27-/m0/s1
InChIKeyRDGZXVIPYWJQBR-KDDYYSGWSA-N
XLogP5.36
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate with MolForge

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Related Compounds

(-)-6-Deoxyerythronolide B
CID 121904
Ethyl 5-hydroxydecanoate
CID 13580494
13-Deethyl-6,12-dideoxy-13-methylerythronolide A
CID 193898
Ethyl 5-hydroxyoctanoate
CID 6432923
3,5-Dihydroxydecanoic acid
CID 44715204
5-Pahsa
CID 72190300
3-((3-Hydroxydecanoyl)oxy)decanoic acid
CID 52921681
Pandangolide 1a
CID 11687387
ZH8Pvv837L
CID 14025537
Tetrahydro-4-hydroxy-6-pentyl-2H-pyran-2-one
CID 538589
3,6-Epoxydecanedioic acid
CID 13220194
2-Tridecanoyloxy-Pentadecanoic Acid
CID 445571

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate?
The IUPAC name of [(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate (CID 163037230) is [(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate.
What is the SMILES notation for [(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate?
The canonical SMILES for [(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate is CCCCCCCCCCCCCCC[C@H](O)C[C@H](O)C[C@H](C[C@@H]1C[C@@H](O)CC(=O)O1)OC(C)=O.
What is the InChIKey of [(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate?
The InChIKey is RDGZXVIPYWJQBR-KDDYYSGWSA-N. The full InChI is InChI=1S/C28H52O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)17-24(31)18-26(34-22(2)29)21-27-19-25(32)20-28(33)35-27/h23-27,30-32H,3-21H2,1-2H3/t23-,24-,25+,26+,27-/m0/s1.
What are the key properties of [(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate?
[(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate has a molecular weight of 500.72 g/mol, XLogP of 5.36, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate is sourced from PubChem (CID 163037230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).