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

C23H36O6 — CID 57047256

IUPACmethyl 2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyloxepan-3-ylidene]acetate
SMILESCOC(=O)C=C1CC[C@@H](OC(C)=O)[C@H](CCCC(C)C(=O)CC=C(C)C)OC1C
InChIInChI=1S/C23H36O6/c1-15(2)10-12-20(25)16(3)8-7-9-21-22(29-18(5)24)13-11-19(17(4)28-21)14-23(26)27-6/h10,14,16-17,21-22H,7-9,11-13H2,1-6H3/t16?,17?,21-,22+/m0/s1
InChIKeyCQXXOABRTLOFLR-RIBBAFADSA-N
MW408.54 g/mol
LogP4.32
Rot. Bonds9

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

methyl 2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyloxepan-3-ylidene]acetate (PubChem CID 57047256) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl 2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyloxepan-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyloxepan-3-ylidene]acetate
PubChem CID57047256
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Namemethyl 2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyloxepan-3-ylidene]acetate
SMILESCOC(=O)C=C1CC[C@@H](OC(C)=O)[C@H](CCCC(C)C(=O)CC=C(C)C)OC1C
InChIInChI=1S/C23H36O6/c1-15(2)10-12-20(25)16(3)8-7-9-21-22(29-18(5)24)13-11-19(17(4)28-21)14-23(26)27-6/h10,14,16-17,21-22H,7-9,11-13H2,1-6H3/t16?,17?,21-,22+/m0/s1
InChIKeyCQXXOABRTLOFLR-RIBBAFADSA-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 2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyloxepan-3-ylidene]acetate?
The IUPAC name of methyl 2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyloxepan-3-ylidene]acetate (CID 57047256) is methyl 2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyloxepan-3-ylidene]acetate.
What is the SMILES notation for methyl 2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyloxepan-3-ylidene]acetate?
The canonical SMILES for methyl 2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyloxepan-3-ylidene]acetate is COC(=O)C=C1CC[C@@H](OC(C)=O)[C@H](CCCC(C)C(=O)CC=C(C)C)OC1C.
What is the InChIKey of methyl 2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyloxepan-3-ylidene]acetate?
The InChIKey is CQXXOABRTLOFLR-RIBBAFADSA-N. The full InChI is InChI=1S/C23H36O6/c1-15(2)10-12-20(25)16(3)8-7-9-21-22(29-18(5)24)13-11-19(17(4)28-21)14-23(26)27-6/h10,14,16-17,21-22H,7-9,11-13H2,1-6H3/t16?,17?,21-,22+/m0/s1.
What are the key properties of methyl 2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyloxepan-3-ylidene]acetate?
methyl 2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-2-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 2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyloxepan-3-ylidene]acetate is sourced from PubChem (CID 57047256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).