(Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid

C24H32O7 — CID 163184318

IUPAC(Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid
SMILESCCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C/[C@@H](CCC(=O)O)OC(C)=O
InChIInChI=1S/C24H32O7/c1-4-5-6-7-8-9-16-24(31-19(3)26)17-15-22(27)21(24)12-10-11-20(30-18(2)25)13-14-23(28)29/h8-12,15,17,20H,4-7,13-14,16H2,1-3H3,(H,28,29)/b9-8-,11-10-,21-12+/t20-,24-/m0/s1
InChIKeyHFAAZEPLFUTAKQ-IKOTYBJSSA-N
MW432.51 g/mol
LogP4.23
Rot. Bonds13

About (Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid

(Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid (PubChem CID 163184318) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is (Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid.

Molecular Properties

Compound Name(Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid
PubChem CID163184318
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name(Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid
SMILESCCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C/[C@@H](CCC(=O)O)OC(C)=O
InChIInChI=1S/C24H32O7/c1-4-5-6-7-8-9-16-24(31-19(3)26)17-15-22(27)21(24)12-10-11-20(30-18(2)25)13-14-23(28)29/h8-12,15,17,20H,4-7,13-14,16H2,1-3H3,(H,28,29)/b9-8-,11-10-,21-12+/t20-,24-/m0/s1
InChIKeyHFAAZEPLFUTAKQ-IKOTYBJSSA-N
XLogP4.23
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid?
The IUPAC name of (Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid (CID 163184318) is (Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid.
What is the SMILES notation for (Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid?
The canonical SMILES for (Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid is CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C/[C@@H](CCC(=O)O)OC(C)=O.
What is the InChIKey of (Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid?
The InChIKey is HFAAZEPLFUTAKQ-IKOTYBJSSA-N. The full InChI is InChI=1S/C24H32O7/c1-4-5-6-7-8-9-16-24(31-19(3)26)17-15-22(27)21(24)12-10-11-20(30-18(2)25)13-14-23(28)29/h8-12,15,17,20H,4-7,13-14,16H2,1-3H3,(H,28,29)/b9-8-,11-10-,21-12+/t20-,24-/m0/s1.
What are the key properties of (Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid?
(Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid has a molecular weight of 432.51 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid is sourced from PubChem (CID 163184318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).