[(2S,3R,6E)-2-(5-acetyloxy-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate

C24H38O6 — CID 88723820

IUPAC[(2S,3R,6E)-2-(5-acetyloxy-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate
SMILESCC(=O)OC(CC=C(C)C)C(C)CCC[C@]1(C)OC/C(=C/C=O)CC[C@H]1OC(C)=O
InChIInChI=1S/C24H38O6/c1-17(2)9-11-22(29-19(4)26)18(3)8-7-14-24(6)23(30-20(5)27)12-10-21(13-15-25)16-28-24/h9,13,15,18,22-23H,7-8,10-12,14,16H2,1-6H3/b21-13+/t18?,22?,23-,24+/m1/s1
InChIKeyDFWKHLWILHNCNU-YFASDUROSA-N
MW422.56 g/mol
LogP4.71
Rot. Bonds10

About [(2S,3R,6E)-2-(5-acetyloxy-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate

[(2S,3R,6E)-2-(5-acetyloxy-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate (PubChem CID 88723820) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is [(2S,3R,6E)-2-(5-acetyloxy-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,6E)-2-(5-acetyloxy-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate
PubChem CID88723820
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name[(2S,3R,6E)-2-(5-acetyloxy-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate
SMILESCC(=O)OC(CC=C(C)C)C(C)CCC[C@]1(C)OC/C(=C/C=O)CC[C@H]1OC(C)=O
InChIInChI=1S/C24H38O6/c1-17(2)9-11-22(29-19(4)26)18(3)8-7-14-24(6)23(30-20(5)27)12-10-21(13-15-25)16-28-24/h9,13,15,18,22-23H,7-8,10-12,14,16H2,1-6H3/b21-13+/t18?,22?,23-,24+/m1/s1
InChIKeyDFWKHLWILHNCNU-YFASDUROSA-N
XLogP4.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate
CID 57064504
methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]acetate
CID 70514952
[(3R)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate
CID 173450820
methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate
CID 70514134
2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate
CID 57118592
[(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate
CID 70512867
[9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate
CID 88723798
2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate
CID 57240879
[(2E)-2-[(6R)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-8-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate
CID 70581373
[(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate
CID 70513942
2,6-dimethyl-9-[(2S,3R)-2-methyl-3-trimethylsilyloxy-6-(2-trimethylsilyloxyethylidene)oxepan-2-yl]non-2-en-5-ol
CID 57275712
[(2E)-2-[(6R)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate
CID 70622128

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6E)-2-(5-acetyloxy-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate?
The IUPAC name of [(2S,3R,6E)-2-(5-acetyloxy-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate (CID 88723820) is [(2S,3R,6E)-2-(5-acetyloxy-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,6E)-2-(5-acetyloxy-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate?
The canonical SMILES for [(2S,3R,6E)-2-(5-acetyloxy-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate is CC(=O)OC(CC=C(C)C)C(C)CCC[C@]1(C)OC/C(=C/C=O)CC[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,6E)-2-(5-acetyloxy-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate?
The InChIKey is DFWKHLWILHNCNU-YFASDUROSA-N. The full InChI is InChI=1S/C24H38O6/c1-17(2)9-11-22(29-19(4)26)18(3)8-7-14-24(6)23(30-20(5)27)12-10-21(13-15-25)16-28-24/h9,13,15,18,22-23H,7-8,10-12,14,16H2,1-6H3/b21-13+/t18?,22?,23-,24+/m1/s1.
What are the key properties of [(2S,3R,6E)-2-(5-acetyloxy-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate?
[(2S,3R,6E)-2-(5-acetyloxy-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate has a molecular weight of 422.56 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6E)-2-(5-acetyloxy-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate is sourced from PubChem (CID 88723820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).