(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

C25H36O5 — CID 162902282

IUPAC(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
SMILESC/C=C(/C)C(=O)O[C@@H]1[C@@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)C(=O)O)[C@@H]2CC[C@H](C3)[C@]12CO2
InChIInChI=1S/C25H36O5/c1-5-15(2)19(26)30-20-24-12-9-17-22(3,10-6-11-23(17,4)21(27)28)18(24)8-7-16(13-24)25(20)14-29-25/h5,16-18,20H,6-14H2,1-4H3,(H,27,28)/b15-5-/t16-,17+,18+,20-,22-,23+,24-,25-/m1/s1
InChIKeyKTPSVDHGTNWZOZ-JNTXAJIRSA-N
MW416.56 g/mol
LogP4.74
Rot. Bonds3

About (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

(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 (PubChem CID 162902282) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162902282
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name(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
SMILESC/C=C(/C)C(=O)O[C@@H]1[C@@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)C(=O)O)[C@@H]2CC[C@H](C3)[C@]12CO2
InChIInChI=1S/C25H36O5/c1-5-15(2)19(26)30-20-24-12-9-17-22(3,10-6-11-23(17,4)21(27)28)18(24)8-7-16(13-24)25(20)14-29-25/h5,16-18,20H,6-14H2,1-4H3,(H,27,28)/b15-5-/t16-,17+,18+,20-,22-,23+,24-,25-/m1/s1
InChIKeyKTPSVDHGTNWZOZ-JNTXAJIRSA-N
XLogP4.74
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
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
(1R,4S,5R,9S,10S,13R,14R,15S)-15-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162895179
(1S,4R,5R,9S,10S,13S,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51693053
(1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124893131
(1S,4R,5R,9S,10R,13S,15R,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 38349475
5,9-dimethyl-14-methylidene-15-prop-1-en-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118547739
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3036892

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C(/C)C(=O)O[C@@H]1[C@@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)C(=O)O)[C@@H]2CC[C@H](C3)[C@]12CO2.
What is the InChIKey of (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?
The InChIKey is KTPSVDHGTNWZOZ-JNTXAJIRSA-N. The full InChI is InChI=1S/C25H36O5/c1-5-15(2)19(26)30-20-24-12-9-17-22(3,10-6-11-23(17,4)21(27)28)18(24)8-7-16(13-24)25(20)14-29-25/h5,16-18,20H,6-14H2,1-4H3,(H,27,28)/b15-5-/t16-,17+,18+,20-,22-,23+,24-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.56 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162902282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).