methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate

C23H36O6 — CID 70514134

IUPACmethyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@@H](OC(C)=O)[C@](C)(CCCC(C)C(=O)CC=C(C)C)OC1
InChIInChI=1S/C23H36O6/c1-16(2)9-11-20(25)17(3)8-7-13-23(5)21(29-18(4)24)12-10-19(15-28-23)14-22(26)27-6/h9,14,17,21H,7-8,10-13,15H2,1-6H3/b19-14+/t17?,21-,23+/m1/s1
InChIKeyQZXYAZBLFSCRRX-SQWCZXGNSA-N
MW408.54 g/mol
LogP4.32
Rot. Bonds9

About methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate

methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate (PubChem CID 70514134) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate
PubChem CID70514134
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Namemethyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@@H](OC(C)=O)[C@](C)(CCCC(C)C(=O)CC=C(C)C)OC1
InChIInChI=1S/C23H36O6/c1-16(2)9-11-20(25)17(3)8-7-13-23(5)21(29-18(4)24)12-10-19(15-28-23)14-22(26)27-6/h9,14,17,21H,7-8,10-13,15H2,1-6H3/b19-14+/t17?,21-,23+/m1/s1
InChIKeyQZXYAZBLFSCRRX-SQWCZXGNSA-N
XLogP4.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate (CID 70514134) is methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate is COC(=O)/C=C1\CC[C@@H](OC(C)=O)[C@](C)(CCCC(C)C(=O)CC=C(C)C)OC1.
What is the InChIKey of methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate?
The InChIKey is QZXYAZBLFSCRRX-SQWCZXGNSA-N. The full InChI is InChI=1S/C23H36O6/c1-16(2)9-11-20(25)17(3)8-7-13-23(5)21(29-18(4)24)12-10-19(15-28-23)14-22(26)27-6/h9,14,17,21H,7-8,10-13,15H2,1-6H3/b19-14+/t17?,21-,23+/m1/s1.
What are the key properties of methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate?
methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate has a molecular weight of 408.54 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]acetate is sourced from PubChem (CID 70514134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).