methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate

C21H32O5 — CID 177488816

IUPACmethyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]12C/C=C\C(OC(C)=O)CCCCCCC[C@H]1CCCC2=O
InChIInChI=1S/C21H32O5/c1-16(22)26-18-12-7-5-3-4-6-10-17-11-8-14-19(23)21(17,15-9-13-18)20(24)25-2/h9,13,17-18H,3-8,10-12,14-15H2,1-2H3/b13-9-/t17-,18?,21-/m0/s1
InChIKeyDPNLKCQTLKARMV-WVTQBTKBSA-N
MW364.48 g/mol
LogP4.14
Rot. Bonds2

About methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate

methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate (PubChem CID 177488816) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate
PubChem CID177488816
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Namemethyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]12C/C=C\C(OC(C)=O)CCCCCCC[C@H]1CCCC2=O
InChIInChI=1S/C21H32O5/c1-16(22)26-18-12-7-5-3-4-6-10-17-11-8-14-19(23)21(17,15-9-13-18)20(24)25-2/h9,13,17-18H,3-8,10-12,14-15H2,1-2H3/b13-9-/t17-,18?,21-/m0/s1
InChIKeyDPNLKCQTLKARMV-WVTQBTKBSA-N
XLogP4.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate with MolForge

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Related Compounds

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[(1R)-3-bromocyclohept-2-en-1-yl] acetate
CID 11333750
tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate
CID 153438182
ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate
CID 103574643
[(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane
CID 163961436
(4-chlorocyclohept-2-en-1-yl) acetate
CID 12936437
trimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate
CID 10961046

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate (CID 177488816) is methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate is COC(=O)[C@@]12C/C=C\C(OC(C)=O)CCCCCCC[C@H]1CCCC2=O.
What is the InChIKey of methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate?
The InChIKey is DPNLKCQTLKARMV-WVTQBTKBSA-N. The full InChI is InChI=1S/C21H32O5/c1-16(22)26-18-12-7-5-3-4-6-10-17-11-8-14-19(23)21(17,15-9-13-18)20(24)25-2/h9,13,17-18H,3-8,10-12,14-15H2,1-2H3/b13-9-/t17-,18?,21-/m0/s1.
What are the key properties of methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate?
methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate has a molecular weight of 364.48 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate is sourced from PubChem (CID 177488816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).