(1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C29H36O4 — CID 100913934

IUPAC(1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C29H36O4/c1-19-21-11-12-23-27(2)15-7-16-28(3,26(31)32)22(27)14-17-29(23,18-21)25(19)33-24(30)13-10-20-8-5-4-6-9-20/h4-6,8-10,13,21-23,25H,1,7,11-12,14-18H2,2-3H3,(H,31,32)/b13-10+/t21-,22+,23+,25+,27-,28-,29-/m1/s1
InChIKeyJYMRFFRJCMWZHS-ADMZAXJBSA-N
MW448.60 g/mol
LogP6.28
Rot. Bonds4

About (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 100913934) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID100913934
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name(1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C29H36O4/c1-19-21-11-12-23-27(2)15-7-16-28(3,26(31)32)22(27)14-17-29(23,18-21)25(19)33-24(30)13-10-20-8-5-4-6-9-20/h4-6,8-10,13,21-23,25H,1,7,11-12,14-18H2,2-3H3,(H,31,32)/b13-10+/t21-,22+,23+,25+,27-,28-,29-/m1/s1
InChIKeyJYMRFFRJCMWZHS-ADMZAXJBSA-N
XLogP6.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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benzyl (1R,4S,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 50942211
benzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 53322093
(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 76317752
(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-10-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 100913934) is (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is JYMRFFRJCMWZHS-ADMZAXJBSA-N. The full InChI is InChI=1S/C29H36O4/c1-19-21-11-12-23-27(2)15-7-16-28(3,26(31)32)22(27)14-17-29(23,18-21)25(19)33-24(30)13-10-20-8-5-4-6-9-20/h4-6,8-10,13,21-23,25H,1,7,11-12,14-18H2,2-3H3,(H,31,32)/b13-10+/t21-,22+,23+,25+,27-,28-,29-/m1/s1.
What are the key properties of (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 448.60 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 100913934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).