methyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate

C21H32O4 — CID 15736784

IUPACmethyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(O)C[C@]3(C=C4C)[C@@H](O)C[C@@H]21
InChIInChI=1S/C21H32O4/c1-13-11-20-12-21(13,24)9-6-14(20)18(2)7-5-8-19(3,17(23)25-4)15(18)10-16(20)22/h11,14-16,22,24H,5-10,12H2,1-4H3/t14-,15-,16-,18-,19+,20-,21-/m0/s1
InChIKeyCRUOJKPVPPGELC-CWQYXLLMSA-N
MW348.48 g/mol
LogP3.21
Rot. Bonds1

About methyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate

methyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate (PubChem CID 15736784) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
PubChem CID15736784
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(O)C[C@]3(C=C4C)[C@@H](O)C[C@@H]21
InChIInChI=1S/C21H32O4/c1-13-11-20-12-21(13,24)9-6-14(20)18(2)7-5-8-19(3,17(23)25-4)15(18)10-16(20)22/h11,14-16,22,24H,5-10,12H2,1-4H3/t14-,15-,16-,18-,19+,20-,21-/m0/s1
InChIKeyCRUOJKPVPPGELC-CWQYXLLMSA-N
XLogP3.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate with MolForge

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Related Compounds

methyl 13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 3795051
methyl (1R,4R,5R,9R,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 6713069
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 5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
CID 56664829
methyl (1S,4aR,8R,8aR)-8-(hydroxymethyl)-1,4a,7,8a-tetramethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10882216
methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate
CID 57327452
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
dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate
CID 122190712
methyl (1R,4aR,4bR,7S,9R,10aR)-7-ethoxy-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 12047559
methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 578772
methyl (1S,4S,5R,9S,10S,12R,13R)-13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 58859407

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The IUPAC name of methyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate (CID 15736784) is methyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The canonical SMILES for methyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(O)C[C@]3(C=C4C)[C@@H](O)C[C@@H]21.
What is the InChIKey of methyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The InChIKey is CRUOJKPVPPGELC-CWQYXLLMSA-N. The full InChI is InChI=1S/C21H32O4/c1-13-11-20-12-21(13,24)9-6-14(20)18(2)7-5-8-19(3,17(23)25-4)15(18)10-16(20)22/h11,14-16,22,24H,5-10,12H2,1-4H3/t14-,15-,16-,18-,19+,20-,21-/m0/s1.
What are the key properties of methyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
methyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate has a molecular weight of 348.48 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate is sourced from PubChem (CID 15736784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).