methyl 7-[(1R,2R,5R)-2-acetyloxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2,3-dihydroxy-2-methylheptanoate

C27H46O6 — CID 22800700

IUPACmethyl 7-[(1R,2R,5R)-2-acetyloxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2,3-dihydroxy-2-methylheptanoate
SMILESCOC(=O)C(C)(O)C(O)CCCC[C@@H]1[C@@H](/C=C/CCCCCC=C(C)C)CC[C@H]1OC(C)=O
InChIInChI=1S/C27H46O6/c1-20(2)14-10-8-6-7-9-11-15-22-18-19-24(33-21(3)28)23(22)16-12-13-17-25(29)27(4,31)26(30)32-5/h11,14-15,22-25,29,31H,6-10,12-13,16-19H2,1-5H3/b15-11+/t22-,23+,24+,25?,27?/m0/s1
InChIKeyQPWBYNKQQWNWIN-QVJQVKSLSA-N
MW466.66 g/mol
LogP5.26
Rot. Bonds15

About methyl 7-[(1R,2R,5R)-2-acetyloxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2,3-dihydroxy-2-methylheptanoate

methyl 7-[(1R,2R,5R)-2-acetyloxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2,3-dihydroxy-2-methylheptanoate (PubChem CID 22800700) has the molecular formula C27H46O6 and a molecular weight of 466.66 g/mol. Its IUPAC name is methyl 7-[(1R,2R,5R)-2-acetyloxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2,3-dihydroxy-2-methylheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,5R)-2-acetyloxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2,3-dihydroxy-2-methylheptanoate
PubChem CID22800700
Molecular FormulaC27H46O6
Molecular Weight466.66 g/mol
Exact Mass466.33
IUPAC Namemethyl 7-[(1R,2R,5R)-2-acetyloxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2,3-dihydroxy-2-methylheptanoate
SMILESCOC(=O)C(C)(O)C(O)CCCC[C@@H]1[C@@H](/C=C/CCCCCC=C(C)C)CC[C@H]1OC(C)=O
InChIInChI=1S/C27H46O6/c1-20(2)14-10-8-6-7-9-11-15-22-18-19-24(33-21(3)28)23(22)16-12-13-17-25(29)27(4,31)26(30)32-5/h11,14-15,22-25,29,31H,6-10,12-13,16-19H2,1-5H3/b15-11+/t22-,23+,24+,25?,27?/m0/s1
InChIKeyQPWBYNKQQWNWIN-QVJQVKSLSA-N
XLogP5.26
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,5R)-2-acetyloxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2,3-dihydroxy-2-methylheptanoate?
The IUPAC name of methyl 7-[(1R,2R,5R)-2-acetyloxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2,3-dihydroxy-2-methylheptanoate (CID 22800700) is methyl 7-[(1R,2R,5R)-2-acetyloxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2,3-dihydroxy-2-methylheptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,5R)-2-acetyloxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2,3-dihydroxy-2-methylheptanoate?
The canonical SMILES for methyl 7-[(1R,2R,5R)-2-acetyloxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2,3-dihydroxy-2-methylheptanoate is COC(=O)C(C)(O)C(O)CCCC[C@@H]1[C@@H](/C=C/CCCCCC=C(C)C)CC[C@H]1OC(C)=O.
What is the InChIKey of methyl 7-[(1R,2R,5R)-2-acetyloxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2,3-dihydroxy-2-methylheptanoate?
The InChIKey is QPWBYNKQQWNWIN-QVJQVKSLSA-N. The full InChI is InChI=1S/C27H46O6/c1-20(2)14-10-8-6-7-9-11-15-22-18-19-24(33-21(3)28)23(22)16-12-13-17-25(29)27(4,31)26(30)32-5/h11,14-15,22-25,29,31H,6-10,12-13,16-19H2,1-5H3/b15-11+/t22-,23+,24+,25?,27?/m0/s1.
What are the key properties of methyl 7-[(1R,2R,5R)-2-acetyloxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2,3-dihydroxy-2-methylheptanoate?
methyl 7-[(1R,2R,5R)-2-acetyloxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2,3-dihydroxy-2-methylheptanoate has a molecular weight of 466.66 g/mol, XLogP of 5.26, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,5R)-2-acetyloxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2,3-dihydroxy-2-methylheptanoate is sourced from PubChem (CID 22800700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).