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

C21H32O4 — CID 58859407

IUPACmethyl (1S,4S,5R,9S,10S,12R,13R)-13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@H]4CC[C@@]3(CC[C@@H]21)C(=O)[C@H]4CO
InChIInChI=1S/C21H32O4/c1-19-7-4-8-20(2,18(24)25-3)15(19)6-10-21-9-5-13(11-16(19)21)14(12-22)17(21)23/h13-16,22H,4-12H2,1-3H3/t13-,14+,15+,16+,19-,20-,21+/m1/s1
InChIKeyQKIMCMGMFFYHBN-QZVDPCOZSA-N
MW348.48 g/mol
LogP3.36
Rot. Bonds2

About 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

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 (PubChem CID 58859407) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (1S,4S,5R,9S,10S,12R,13R)-13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
PubChem CID58859407
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl (1S,4S,5R,9S,10S,12R,13R)-13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@H]4CC[C@@]3(CC[C@@H]21)C(=O)[C@H]4CO
InChIInChI=1S/C21H32O4/c1-19-7-4-8-20(2,18(24)25-3)15(19)6-10-21-9-5-13(11-16(19)21)14(12-22)17(21)23/h13-16,22H,4-12H2,1-3H3/t13-,14+,15+,16+,19-,20-,21+/m1/s1
InChIKeyQKIMCMGMFFYHBN-QZVDPCOZSA-N
XLogP3.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 534680
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 (1S,4S,5R,9S,10S,13S)-14-(aminomethyl)-14-hydroxy-5,9,13-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 71486605
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,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate
CID 130466500
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 (1S,4S,5R,9S,10S,12R,13S,14R)-14-methoxy-5,9-dimethyl-13-(methylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 58859337
methyl (1S,4S,5R,9S,10S,12S,13R,14R)-14-hydroxy-5,9-dimethyl-13-[(4-methylphenyl)sulfonyloxymethyl]tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354603
methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354629
methyl (1R,4S,5R,9S,10S,12S,13R,14S)-14-(methoxymethoxy)-5,9-dimethyl-13-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354638

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@H]4CC[C@@]3(CC[C@@H]21)C(=O)[C@H]4CO.
What is the InChIKey of 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?
The InChIKey is QKIMCMGMFFYHBN-QZVDPCOZSA-N. The full InChI is InChI=1S/C21H32O4/c1-19-7-4-8-20(2,18(24)25-3)15(19)6-10-21-9-5-13(11-16(19)21)14(12-22)17(21)23/h13-16,22H,4-12H2,1-3H3/t13-,14+,15+,16+,19-,20-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 348.48 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58859407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).