5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C25H38O7 — CID 162977355

IUPAC5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OC1OCC(O)C(O)C1O
InChIInChI=1S/C25H38O7/c1-13-14-5-6-17-23(2)8-4-9-24(3,22(29)30)16(23)7-10-25(17,11-14)20(13)32-21-19(28)18(27)15(26)12-31-21/h14-21,26-28H,1,4-12H2,2-3H3,(H,29,30)
InChIKeyLVDQILCTOJRNNL-UHFFFAOYSA-N
MW450.57 g/mol
LogP2.47
Rot. Bonds3

About 5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 162977355) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is 5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID162977355
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OC1OCC(O)C(O)C1O
InChIInChI=1S/C25H38O7/c1-13-14-5-6-17-23(2)8-4-9-24(3,22(29)30)16(23)7-10-25(17,11-14)20(13)32-21-19(28)18(27)15(26)12-31-21/h14-21,26-28H,1,4-12H2,2-3H3,(H,29,30)
InChIKeyLVDQILCTOJRNNL-UHFFFAOYSA-N
XLogP2.47
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 123463980
5,9-dimethyl-14-methylidene-15-prop-1-en-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118547739
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4R,5R,9S,10S,13R,15R)-5,9-dimethyl-14-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 163185303
(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
(1R,4S,5S,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101097500
(1R,5R,9S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91895338
(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
(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
(1R,4R,5R,9S,10S,13R,15S)-15-[(2S)-2-amino-3-methylbutanoyl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 163188812
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

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of 5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 162977355) is 5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for 5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for 5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OC1OCC(O)C(O)C1O.
What is the InChIKey of 5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is LVDQILCTOJRNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O7/c1-13-14-5-6-17-23(2)8-4-9-24(3,22(29)30)16(23)7-10-25(17,11-14)20(13)32-21-19(28)18(27)15(26)12-31-21/h14-21,26-28H,1,4-12H2,2-3H3,(H,29,30).
What are the key properties of 5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 450.57 g/mol, XLogP of 2.47, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 162977355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).