methyl 10-hydroxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C26H38O5 — CID 162904649

IUPACmethyl 10-hydroxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C2CCC3(O)C4(C)CCCC(C)(C(=O)OC)C4CCC3(C2)C1OC(=O)C(C)=CC
InChIInChI=1S/C26H38O5/c1-7-16(2)21(27)31-20-17(3)18-9-14-26(29)24(5)12-8-11-23(4,22(28)30-6)19(24)10-13-25(20,26)15-18/h7,18-20,29H,3,8-15H2,1-2,4-6H3
InChIKeyYTLOZRSCDVGDQP-UHFFFAOYSA-N
MW430.59 g/mol
LogP4.73
Rot. Bonds3

About methyl 10-hydroxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

methyl 10-hydroxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 162904649) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is methyl 10-hydroxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl 10-hydroxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID162904649
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Namemethyl 10-hydroxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C2CCC3(O)C4(C)CCCC(C)(C(=O)OC)C4CCC3(C2)C1OC(=O)C(C)=CC
InChIInChI=1S/C26H38O5/c1-7-16(2)21(27)31-20-17(3)18-9-14-26(29)24(5)12-8-11-23(4,22(28)30-6)19(24)10-13-25(20,26)15-18/h7,18-20,29H,3,8-15H2,1-2,4-6H3
InChIKeyYTLOZRSCDVGDQP-UHFFFAOYSA-N
XLogP4.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

10-hydroxy-5,9-dimethyl-14-methylidene-15-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 85096585
[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9R,10R,13S,15S)-10,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 124768740
(1S,4R,5R,9S,10S,13S,15R)-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51693890
5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 5477845
(1R,4R,5R,9S,10R,13S,15R)-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124871290
2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162896313
5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;5,9-dimethyl-14-methylidene-15-prop-1-en-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162014101
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9R,10R,12S)-10-hydroxy-5,9-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 162961732
methyl (1'R,2R,4'S,5'R,9'S,10'S,13'R,15'S)-5',9'-dimethyl-15'-[(E)-2-methylbut-2-enoyl]oxyspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylate
CID 162852619
methyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 87087222
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 (1R,8R,12R,14R)-8-formyl-4-methyl-13-methylidene-14-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 24883914

Frequently Asked Questions

What is the IUPAC name of methyl 10-hydroxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of methyl 10-hydroxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 162904649) is methyl 10-hydroxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for methyl 10-hydroxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for methyl 10-hydroxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1C2CCC3(O)C4(C)CCCC(C)(C(=O)OC)C4CCC3(C2)C1OC(=O)C(C)=CC.
What is the InChIKey of methyl 10-hydroxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is YTLOZRSCDVGDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O5/c1-7-16(2)21(27)31-20-17(3)18-9-14-26(29)24(5)12-8-11-23(4,22(28)30-6)19(24)10-13-25(20,26)15-18/h7,18-20,29H,3,8-15H2,1-2,4-6H3.
What are the key properties of methyl 10-hydroxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
methyl 10-hydroxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 430.59 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-hydroxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 162904649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).