[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate

C21H36O7 — CID 50901156

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate
SMILESCC(C)=CCC[C@@H](C)C/C=C/C(=O)OC[C@H]1O[C@@H](OC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H36O7/c1-13(2)8-6-9-15(5)10-7-11-17(22)26-12-16-18(23)19(24)20(25)21(28-16)27-14(3)4/h7-8,11,14-16,18-21,23-25H,6,9-10,12H2,1-5H3/b11-7+/t15-,16-,18-,19+,20-,21-/m1/s1
InChIKeyMHJOAVXYKHQVFT-NWECRORVSA-N
MW400.51 g/mol
LogP2.09
Rot. Bonds10

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate (PubChem CID 50901156) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate
PubChem CID50901156
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate
SMILESCC(C)=CCC[C@@H](C)C/C=C/C(=O)OC[C@H]1O[C@@H](OC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H36O7/c1-13(2)8-6-9-15(5)10-7-11-17(22)26-12-16-18(23)19(24)20(25)21(28-16)27-14(3)4/h7-8,11,14-16,18-21,23-25H,6,9-10,12H2,1-5H3/b11-7+/t15-,16-,18-,19+,20-,21-/m1/s1
InChIKeyMHJOAVXYKHQVFT-NWECRORVSA-N
XLogP2.09
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate (CID 50901156) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate is CC(C)=CCC[C@@H](C)C/C=C/C(=O)OC[C@H]1O[C@@H](OC(C)C)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate?
The InChIKey is MHJOAVXYKHQVFT-NWECRORVSA-N. The full InChI is InChI=1S/C21H36O7/c1-13(2)8-6-9-15(5)10-7-11-17(22)26-12-16-18(23)19(24)20(25)21(28-16)27-14(3)4/h7-8,11,14-16,18-21,23-25H,6,9-10,12H2,1-5H3/b11-7+/t15-,16-,18-,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate has a molecular weight of 400.51 g/mol, XLogP of 2.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate is sourced from PubChem (CID 50901156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).