8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid

C20H30O4 — CID 75221055

IUPAC8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid
SMILESCC1(O)CC23CCC4C(C)(C(=O)O)CCC(O)C4(C)C2C=CC1C3
InChIInChI=1S/C20H30O4/c1-17(16(22)23)8-7-15(21)19(3)13(17)6-9-20-10-12(4-5-14(19)20)18(2,24)11-20/h4-5,12-15,21,24H,6-11H2,1-3H3,(H,22,23)
InChIKeyGNSDUTWQMBDEOG-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.98
Rot. Bonds1

About 8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid

8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid (PubChem CID 75221055) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid.

Molecular Properties

Compound Name8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid
PubChem CID75221055
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid
SMILESCC1(O)CC23CCC4C(C)(C(=O)O)CCC(O)C4(C)C2C=CC1C3
InChIInChI=1S/C20H30O4/c1-17(16(22)23)8-7-15(21)19(3)13(17)6-9-20-10-12(4-5-14(19)20)18(2,24)11-20/h4-5,12-15,21,24H,6-11H2,1-3H3,(H,22,23)
InChIKeyGNSDUTWQMBDEOG-UHFFFAOYSA-N
XLogP2.98
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid with MolForge

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Related Compounds

(1R,4R,5R,8R,9S,10S,13S,14S)-8-hydroxy-14-methoxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid
CID 46907077
(1R,5R,8S,9S,13S,14E)-8-hydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 45101463
(1R,2S,4S,5R,8S,9S,10R,13R)-2,8-dihydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 56957900
(1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 122164555
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513
(1S,2S,4S,5R,8S,9S,10R,13S,14E)-2,8-dihydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 46227083
(1R,2S,4S,5R,8S,9S,10R,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 44606002
(1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51361439
(1'R,2R,4'R,9'S,10'S,13'R)-11',13'-dihydroxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
CID 123171347
(1S,4S,5R,9S,10R,12S,13R)-12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 56958082
(4S,5R,9S,10R,13R)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 146489671
2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75633009

Frequently Asked Questions

What is the IUPAC name of 8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid?
The IUPAC name of 8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid (CID 75221055) is 8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid.
What is the SMILES notation for 8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid?
The canonical SMILES for 8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid is CC1(O)CC23CCC4C(C)(C(=O)O)CCC(O)C4(C)C2C=CC1C3.
What is the InChIKey of 8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid?
The InChIKey is GNSDUTWQMBDEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-17(16(22)23)8-7-15(21)19(3)13(17)6-9-20-10-12(4-5-14(19)20)18(2,24)11-20/h4-5,12-15,21,24H,6-11H2,1-3H3,(H,22,23).
What are the key properties of 8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid?
8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 2.98, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid is sourced from PubChem (CID 75221055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).