methyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate

C22H28O3 — CID 124911261

IUPACmethyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate
SMILESCOC(=O)[C@@]12[C@@H]3[C@@H]4CC[C@@H]5[C@@H]4[C@@H]4[C@@H]3[C@@H]3[C@H]([C@H]6CCC[C@H]6[C@@H]31)[C@]4(C)[C@]52O
InChIInChI=1S/C22H28O3/c1-20-15-8-4-3-5-9(8)16-13(15)14-17-10-6-7-11(12(10)18(14)20)22(20,24)21(16,17)19(23)25-2/h8-18,24H,3-7H2,1-2H3/t8-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18+,20-,21-,22+/m0/s1
InChIKeyLHSMBRLTQUGMJF-OAGBZVAXSA-N
MW340.46 g/mol
LogP2.72
Rot. Bonds1

About methyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate

methyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate (PubChem CID 124911261) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is methyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate
PubChem CID124911261
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Namemethyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate
SMILESCOC(=O)[C@@]12[C@@H]3[C@@H]4CC[C@@H]5[C@@H]4[C@@H]4[C@@H]3[C@@H]3[C@H]([C@H]6CCC[C@H]6[C@@H]31)[C@]4(C)[C@]52O
InChIInChI=1S/C22H28O3/c1-20-15-8-4-3-5-9(8)16-13(15)14-17-10-6-7-11(12(10)18(14)20)22(20,24)21(16,17)19(23)25-2/h8-18,24H,3-7H2,1-2H3/t8-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18+,20-,21-,22+/m0/s1
InChIKeyLHSMBRLTQUGMJF-OAGBZVAXSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate with MolForge

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Related Compounds

dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556575
methyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate
CID 98558216
methyl (1R,2R,6S,7R,8S)-8-hydroxy-8-methyltricyclo[5.3.0.02,6]decane-1-carboxylate
CID 102159304
dimethyl (1S,2R,3R,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556560
dimethyl (1R,2S,3S,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 124794084
dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate
CID 53375881
dimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate
CID 124763820
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
methyl 2,2,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate
CID 70465745
dimethyl 11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
CID 14381409
2-methylpentacyclo[6.4.0.02,10.03,7.04,9]dodecane
CID 147978015
dimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate
CID 125034090

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate?
The IUPAC name of methyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate (CID 124911261) is methyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate is COC(=O)[C@@]12[C@@H]3[C@@H]4CC[C@@H]5[C@@H]4[C@@H]4[C@@H]3[C@@H]3[C@H]([C@H]6CCC[C@H]6[C@@H]31)[C@]4(C)[C@]52O.
What is the InChIKey of methyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate?
The InChIKey is LHSMBRLTQUGMJF-OAGBZVAXSA-N. The full InChI is InChI=1S/C22H28O3/c1-20-15-8-4-3-5-9(8)16-13(15)14-17-10-6-7-11(12(10)18(14)20)22(20,24)21(16,17)19(23)25-2/h8-18,24H,3-7H2,1-2H3/t8-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18+,20-,21-,22+/m0/s1.
What are the key properties of methyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate?
methyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate has a molecular weight of 340.46 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate is sourced from PubChem (CID 124911261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).