methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C33H52O7 — CID 13472494

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCCC#CCC(C)[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C33H52O7/c1-4-5-8-15-25(2)29(39-32-18-11-13-22-37-32)21-20-27-26(16-9-6-7-10-17-31(35)36-3)28(34)24-30(27)40-33-19-12-14-23-38-33/h6,9,20-21,25-30,32-34H,4,7,10-19,22-24H2,1-3H3/b9-6-,21-20+/t25?,26-,27-,28+,29-,30-,32?,33?/m1/s1
InChIKeyNZXZLASXEBTGTA-QZENSKKFSA-N
MW560.77 g/mol
LogP6.09
Rot. Bonds14

About methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 13472494) has the molecular formula C33H52O7 and a molecular weight of 560.77 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID13472494
Molecular FormulaC33H52O7
Molecular Weight560.77 g/mol
Exact Mass560.37
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCCC#CCC(C)[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C33H52O7/c1-4-5-8-15-25(2)29(39-32-18-11-13-22-37-32)21-20-27-26(16-9-6-7-10-17-31(35)36-3)28(34)24-30(27)40-33-19-12-14-23-38-33/h6,9,20-21,25-30,32-34H,4,7,10-19,22-24H2,1-3H3/b9-6-,21-20+/t25?,26-,27-,28+,29-,30-,32?,33?/m1/s1
InChIKeyNZXZLASXEBTGTA-QZENSKKFSA-N
XLogP6.09
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 56.09
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'}

Analyze methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 13472494) is methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is CCC#CCC(C)[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is NZXZLASXEBTGTA-QZENSKKFSA-N. The full InChI is InChI=1S/C33H52O7/c1-4-5-8-15-25(2)29(39-32-18-11-13-22-37-32)21-20-27-26(16-9-6-7-10-17-31(35)36-3)28(34)24-30(27)40-33-19-12-14-23-38-33/h6,9,20-21,25-30,32-34H,4,7,10-19,22-24H2,1-3H3/b9-6-,21-20+/t25?,26-,27-,28+,29-,30-,32?,33?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 560.77 g/mol, XLogP of 6.09, 14 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-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 13472494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).