2-[(7S)-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid

C22H34O6 — CID 57077874

IUPAC2-[(7S)-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid
SMILESCC(=O)OC(CC=C(C)C)C(C)CCC[C@]1(C)OCC(=CC(=O)O)CCC1=O
InChIInChI=1S/C22H34O6/c1-15(2)8-10-19(28-17(4)23)16(3)7-6-12-22(5)20(24)11-9-18(14-27-22)13-21(25)26/h8,13,16,19H,6-7,9-12,14H2,1-5H3,(H,25,26)/t16?,19?,22-/m0/s1
InChIKeySSTFIAANHHLCNO-NZBFNNPHSA-N
MW394.51 g/mol
LogP4.23
Rot. Bonds9

About 2-[(7S)-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid

2-[(7S)-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid (PubChem CID 57077874) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-[(7S)-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid.

Molecular Properties

Compound Name2-[(7S)-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid
PubChem CID57077874
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name2-[(7S)-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid
SMILESCC(=O)OC(CC=C(C)C)C(C)CCC[C@]1(C)OCC(=CC(=O)O)CCC1=O
InChIInChI=1S/C22H34O6/c1-15(2)8-10-19(28-17(4)23)16(3)7-6-12-22(5)20(24)11-9-18(14-27-22)13-21(25)26/h8,13,16,19H,6-7,9-12,14H2,1-5H3,(H,25,26)/t16?,19?,22-/m0/s1
InChIKeySSTFIAANHHLCNO-NZBFNNPHSA-N
XLogP4.23
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-[(7S)-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid?
The IUPAC name of 2-[(7S)-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid (CID 57077874) is 2-[(7S)-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid.
What is the SMILES notation for 2-[(7S)-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid?
The canonical SMILES for 2-[(7S)-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid is CC(=O)OC(CC=C(C)C)C(C)CCC[C@]1(C)OCC(=CC(=O)O)CCC1=O.
What is the InChIKey of 2-[(7S)-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid?
The InChIKey is SSTFIAANHHLCNO-NZBFNNPHSA-N. The full InChI is InChI=1S/C22H34O6/c1-15(2)8-10-19(28-17(4)23)16(3)7-6-12-22(5)20(24)11-9-18(14-27-22)13-21(25)26/h8,13,16,19H,6-7,9-12,14H2,1-5H3,(H,25,26)/t16?,19?,22-/m0/s1.
What are the key properties of 2-[(7S)-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid?
2-[(7S)-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid has a molecular weight of 394.51 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid is sourced from PubChem (CID 57077874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).