methyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate

C23H32O5 — CID 72786668

IUPACmethyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C3CC(OC(C)=O)C4CC3(C=C4C=O)CCC12
InChIInChI=1S/C23H32O5/c1-14(25)28-17-10-19-21(2)7-5-8-22(3,20(26)27-4)18(21)6-9-23(19)11-15(13-24)16(17)12-23/h11,13,16-19H,5-10,12H2,1-4H3
InChIKeyQXNVDWGXUGYHNS-UHFFFAOYSA-N
MW388.50 g/mol
LogP3.85
Rot. Bonds3

About methyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate

methyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate (PubChem CID 72786668) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
PubChem CID72786668
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Namemethyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C3CC(OC(C)=O)C4CC3(C=C4C=O)CCC12
InChIInChI=1S/C23H32O5/c1-14(25)28-17-10-19-21(2)7-5-8-22(3,20(26)27-4)18(21)6-9-23(19)11-15(13-24)16(17)12-23/h11,13,16-19H,5-10,12H2,1-4H3
InChIKeyQXNVDWGXUGYHNS-UHFFFAOYSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
CID 56664829
(1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 10805381
methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate
CID 163012469
methyl 8a-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 162988544
methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 534680
methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 71067625
methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-14,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 24885102
methyl (1S,4S,5R,9S,10S,12S,14R)-14-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354602
methyl (5R,9S)-5,9-dimethyl-13-(methylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 10177827
(1S,4S,5R,9S,10S,13S)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5,14-dicarboxylic acid
CID 165358585
methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 19505
2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid
CID 101152136

Frequently Asked Questions

What is the IUPAC name of methyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The IUPAC name of methyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate (CID 72786668) is methyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate.
What is the SMILES notation for methyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The canonical SMILES for methyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate is COC(=O)C1(C)CCCC2(C)C3CC(OC(C)=O)C4CC3(C=C4C=O)CCC12.
What is the InChIKey of methyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The InChIKey is QXNVDWGXUGYHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5/c1-14(25)28-17-10-19-21(2)7-5-8-22(3,20(26)27-4)18(21)6-9-23(19)11-15(13-24)16(17)12-23/h11,13,16-19H,5-10,12H2,1-4H3.
What are the key properties of methyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
methyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate has a molecular weight of 388.50 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate is sourced from PubChem (CID 72786668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).