(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-enoic acid

C32H50O7 — CID 13472492

IUPAC(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-enoic acid
SMILESCCC#CCC(C)[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C32H50O7/c1-3-4-7-14-24(2)28(38-31-17-10-12-21-36-31)20-19-26-25(15-8-5-6-9-16-30(34)35)27(33)23-29(26)39-32-18-11-13-22-37-32/h5,8,19-20,24-29,31-33H,3,6,9-18,21-23H2,1-2H3,(H,34,35)/b8-5-,20-19+/t24?,25-,26-,27+,28-,29-,31?,32?/m1/s1
InChIKeyZYNNUNQJCVSYGV-OQKDEYOJSA-N
MW546.75 g/mol
LogP6.00
Rot. Bonds14

About (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-enoic acid

(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-enoic acid (PubChem CID 13472492) has the molecular formula C32H50O7 and a molecular weight of 546.75 g/mol. Its IUPAC name is (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-enoic acid.

Molecular Properties

Compound Name(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-enoic acid
PubChem CID13472492
Molecular FormulaC32H50O7
Molecular Weight546.75 g/mol
Exact Mass546.36
IUPAC Name(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-enoic acid
SMILESCCC#CCC(C)[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C32H50O7/c1-3-4-7-14-24(2)28(38-31-17-10-12-21-36-31)20-19-26-25(15-8-5-6-9-16-30(34)35)27(33)23-29(26)39-32-18-11-13-22-37-32/h5,8,19-20,24-29,31-33H,3,6,9-18,21-23H2,1-2H3,(H,34,35)/b8-5-,20-19+/t24?,25-,26-,27+,28-,29-,31?,32?/m1/s1
InChIKeyZYNNUNQJCVSYGV-OQKDEYOJSA-N
XLogP6.00
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 56.00
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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-enoic acid?
The IUPAC name of (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-enoic acid (CID 13472492) is (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-enoic acid.
What is the SMILES notation for (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-enoic acid?
The canonical SMILES for (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-enoic acid is CCC#CCC(C)[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of (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-enoic acid?
The InChIKey is ZYNNUNQJCVSYGV-OQKDEYOJSA-N. The full InChI is InChI=1S/C32H50O7/c1-3-4-7-14-24(2)28(38-31-17-10-12-21-36-31)20-19-26-25(15-8-5-6-9-16-30(34)35)27(33)23-29(26)39-32-18-11-13-22-37-32/h5,8,19-20,24-29,31-33H,3,6,9-18,21-23H2,1-2H3,(H,34,35)/b8-5-,20-19+/t24?,25-,26-,27+,28-,29-,31?,32?/m1/s1.
What are the key properties of (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-enoic acid?
(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-enoic acid has a molecular weight of 546.75 g/mol, XLogP of 6.00, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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-enoic acid is sourced from PubChem (CID 13472492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).