methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-en-5-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C28H42O7 — CID 14445348

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-en-5-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCCC#CCC(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C28H42O7/c1-4-5-8-13-22(30)17-18-24-23(14-9-6-7-10-15-27(31)32-3)25(34-21(2)29)20-26(24)35-28-16-11-12-19-33-28/h6,9,17-18,22-26,28,30H,4,7,10-16,19-20H2,1-3H3/b9-6-,18-17+/t22?,23-,24-,25+,26-,28?/m1/s1
InChIKeyAGVCZKSCKWFZKY-DQTPNDNCSA-N
MW490.64 g/mol
LogP4.48
Rot. Bonds12

About methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-en-5-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-en-5-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 14445348) has the molecular formula C28H42O7 and a molecular weight of 490.64 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-en-5-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-en-5-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID14445348
Molecular FormulaC28H42O7
Molecular Weight490.64 g/mol
Exact Mass490.29
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-en-5-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCCC#CCC(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C28H42O7/c1-4-5-8-13-22(30)17-18-24-23(14-9-6-7-10-15-27(31)32-3)25(34-21(2)29)20-26(24)35-28-16-11-12-19-33-28/h6,9,17-18,22-26,28,30H,4,7,10-16,19-20H2,1-3H3/b9-6-,18-17+/t22?,23-,24-,25+,26-,28?/m1/s1
InChIKeyAGVCZKSCKWFZKY-DQTPNDNCSA-N
XLogP4.48
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-en-5-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-en-5-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 14445348) is methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-en-5-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-en-5-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-en-5-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is CCC#CCC(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-en-5-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is AGVCZKSCKWFZKY-DQTPNDNCSA-N. The full InChI is InChI=1S/C28H42O7/c1-4-5-8-13-22(30)17-18-24-23(14-9-6-7-10-15-27(31)32-3)25(34-21(2)29)20-26(24)35-28-16-11-12-19-33-28/h6,9,17-18,22-26,28,30H,4,7,10-16,19-20H2,1-3H3/b9-6-,18-17+/t22?,23-,24-,25+,26-,28?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-en-5-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-en-5-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 490.64 g/mol, XLogP of 4.48, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-en-5-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 14445348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).