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

C26H38O5 — CID 162852619

IUPACmethyl (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
SMILESC/C=C(\C)C(=O)O[C@H]1[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@H](C3)[C@@]12CO2
InChIInChI=1S/C26H38O5/c1-6-16(2)20(27)31-21-25-13-10-18-23(3,11-7-12-24(18,4)22(28)29-5)19(25)9-8-17(14-25)26(21)15-30-26/h6,17-19,21H,7-15H2,1-5H3/b16-6+/t17-,18+,19+,21+,23-,24-,25-,26+/m1/s1
InChIKeyCGNRSXHCMQZVBZ-ZROIOQDISA-N
MW430.59 g/mol
LogP4.83
Rot. Bonds3

About 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

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 (PubChem CID 162852619) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID162852619
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Namemethyl (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
SMILESC/C=C(\C)C(=O)O[C@H]1[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@H](C3)[C@@]12CO2
InChIInChI=1S/C26H38O5/c1-6-16(2)20(27)31-21-25-13-10-18-23(3,11-7-12-24(18,4)22(28)29-5)19(25)9-8-17(14-25)26(21)15-30-26/h6,17-19,21H,7-15H2,1-5H3/b16-6+/t17-,18+,19+,21+,23-,24-,25-,26+/m1/s1
InChIKeyCGNRSXHCMQZVBZ-ZROIOQDISA-N
XLogP4.83
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 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

(1'R,2S,4'S,5'S,9'S,10'S,13'R,15'R)-5',9'-dimethyl-15'-[(Z)-2-methylbut-2-enoyl]oxyspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
CID 162902282
(1'R,2S,4'S,5'R,9'S,10'S,13'R,15'R)-15'-acetyloxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
CID 162870446
(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
methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 578772
(1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 73351871
methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 534680
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\C)C(=O)O[C@H]1[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@H](C3)[C@@]12CO2.
What is the InChIKey of 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?
The InChIKey is CGNRSXHCMQZVBZ-ZROIOQDISA-N. The full InChI is InChI=1S/C26H38O5/c1-6-16(2)20(27)31-21-25-13-10-18-23(3,11-7-12-24(18,4)22(28)29-5)19(25)9-8-17(14-25)26(21)15-30-26/h6,17-19,21H,7-15H2,1-5H3/b16-6+/t17-,18+,19+,21+,23-,24-,25-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 430.59 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162852619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).