2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C20H28O5 — CID 75633009

IUPAC2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C(=O)C23CC1CCC2C1(C)C(O)CCC(C)(C(=O)O)C1CC3O
InChIInChI=1S/C20H28O5/c1-10-11-4-5-12-19(3)13(8-15(22)20(12,9-11)16(10)23)18(2,17(24)25)7-6-14(19)21/h11-15,21-22H,1,4-9H2,2-3H3,(H,24,25)
InChIKeyLRECIABFFPIQSO-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.16
Rot. Bonds1

About 2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 75633009) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID75633009
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C(=O)C23CC1CCC2C1(C)C(O)CCC(C)(C(=O)O)C1CC3O
InChIInChI=1S/C20H28O5/c1-10-11-4-5-12-19(3)13(8-15(22)20(12,9-11)16(10)23)18(2,17(24)25)7-6-14(19)21/h11-15,21-22H,1,4-9H2,2-3H3,(H,24,25)
InChIKeyLRECIABFFPIQSO-UHFFFAOYSA-N
XLogP2.16
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2S,4S,5R,8S,9S,10S,13R)-8-acetyloxy-2-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 57380839
(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
2,5-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162958151
(1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 10403489
(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,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 10066480
(1S,2S,5R,8S,9S,13R,15S)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 11272229
(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,4S,5R,9R,10S)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 138113852
(9R)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51019424
(1R,4S,5S,9R,10S,13R)-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid
CID 44557094

Frequently Asked Questions

What is the IUPAC name of 2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of 2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 75633009) is 2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for 2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for 2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C(=O)C23CC1CCC2C1(C)C(O)CCC(C)(C(=O)O)C1CC3O.
What is the InChIKey of 2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is LRECIABFFPIQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-10-11-4-5-12-19(3)13(8-15(22)20(12,9-11)16(10)23)18(2,17(24)25)7-6-14(19)21/h11-15,21-22H,1,4-9H2,2-3H3,(H,24,25).
What are the key properties of 2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 2.16, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 75633009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).