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

C25H40O7 — CID 70514952

IUPACmethyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@@H](OC(C)=O)[C@](C)(CCCC(C)C(CC=C(C)C)OC(C)=O)OC1
InChIInChI=1S/C25H40O7/c1-17(2)10-12-22(31-19(4)26)18(3)9-8-14-25(6)23(32-20(5)27)13-11-21(16-30-25)15-24(28)29-7/h10,15,18,22-23H,8-9,11-14,16H2,1-7H3/b21-15+/t18?,22?,23-,25+/m1/s1
InChIKeyPDZDMSOHDSYHHH-ARAMJELZSA-N
MW452.59 g/mol
LogP4.68
Rot. Bonds10

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

methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]acetate (PubChem CID 70514952) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]acetate
PubChem CID70514952
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Namemethyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@@H](OC(C)=O)[C@](C)(CCCC(C)C(CC=C(C)C)OC(C)=O)OC1
InChIInChI=1S/C25H40O7/c1-17(2)10-12-22(31-19(4)26)18(3)9-8-14-25(6)23(32-20(5)27)13-11-21(16-30-25)15-24(28)29-7/h10,15,18,22-23H,8-9,11-14,16H2,1-7H3/b21-15+/t18?,22?,23-,25+/m1/s1
InChIKeyPDZDMSOHDSYHHH-ARAMJELZSA-N
XLogP4.68
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]acetate (CID 70514952) is methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]acetate is COC(=O)/C=C1\CC[C@@H](OC(C)=O)[C@](C)(CCCC(C)C(CC=C(C)C)OC(C)=O)OC1.
What is the InChIKey of methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]acetate?
The InChIKey is PDZDMSOHDSYHHH-ARAMJELZSA-N. The full InChI is InChI=1S/C25H40O7/c1-17(2)10-12-22(31-19(4)26)18(3)9-8-14-25(6)23(32-20(5)27)13-11-21(16-30-25)15-24(28)29-7/h10,15,18,22-23H,8-9,11-14,16H2,1-7H3/b21-15+/t18?,22?,23-,25+/m1/s1.
What are the key properties of methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]acetate?
methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]acetate has a molecular weight of 452.59 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]acetate is sourced from PubChem (CID 70514952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).