10-hydroxy-5,9-dimethyl-14-methylidene-15-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C29H36O5 — CID 85096585

IUPAC10-hydroxy-5,9-dimethyl-14-methylidene-15-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C2CCC3(O)C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C29H36O5/c1-19-21-12-17-29(33)27(3)15-7-14-26(2,25(31)32)22(27)13-16-28(29,18-21)24(19)34-23(30)11-10-20-8-5-4-6-9-20/h4-6,8-11,21-22,24,33H,1,7,12-18H2,2-3H3,(H,31,32)
InChIKeyGZKHYVJXWLTZOY-UHFFFAOYSA-N
MW464.60 g/mol
LogP5.39
Rot. Bonds4

About 10-hydroxy-5,9-dimethyl-14-methylidene-15-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

10-hydroxy-5,9-dimethyl-14-methylidene-15-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 85096585) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is 10-hydroxy-5,9-dimethyl-14-methylidene-15-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name10-hydroxy-5,9-dimethyl-14-methylidene-15-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID85096585
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name10-hydroxy-5,9-dimethyl-14-methylidene-15-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C2CCC3(O)C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C29H36O5/c1-19-21-12-17-29(33)27(3)15-7-14-26(2,25(31)32)22(27)13-16-28(29,18-21)24(19)34-23(30)11-10-20-8-5-4-6-9-20/h4-6,8-11,21-22,24,33H,1,7,12-18H2,2-3H3,(H,31,32)
InChIKeyGZKHYVJXWLTZOY-UHFFFAOYSA-N
XLogP5.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(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
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
[(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
5,9-dimethyl-14-methylidene-6-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 155886201
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
5,9-dimethyl-14-methylidene-15-prop-1-en-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118547739
10,12-dihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75986211
(1R,4S,5R,9S,10S,13R,15R)-5,9-dimethyl-14-methylidene-15-(2-methylpropanoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101100660
(3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 71592173
[(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate
CID 71725861
(2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate
CID 162953159
15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 123463980

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-5,9-dimethyl-14-methylidene-15-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of 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) is 10-hydroxy-5,9-dimethyl-14-methylidene-15-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for 10-hydroxy-5,9-dimethyl-14-methylidene-15-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for 10-hydroxy-5,9-dimethyl-14-methylidene-15-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C2CCC3(O)C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OC(=O)C=Cc1ccccc1.
What is the InChIKey of 10-hydroxy-5,9-dimethyl-14-methylidene-15-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is GZKHYVJXWLTZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O5/c1-19-21-12-17-29(33)27(3)15-7-14-26(2,25(31)32)22(27)13-16-28(29,18-21)24(19)34-23(30)11-10-20-8-5-4-6-9-20/h4-6,8-11,21-22,24,33H,1,7,12-18H2,2-3H3,(H,31,32).
What are the key properties of 10-hydroxy-5,9-dimethyl-14-methylidene-15-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
10-hydroxy-5,9-dimethyl-14-methylidene-15-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 464.60 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-5,9-dimethyl-14-methylidene-15-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 85096585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).