5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid

C20H28O5 — CID 89244494

IUPAC5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid
SMILESC=C1CC23CC1CCC2C1CCC(O)C(C)(C(=O)OC)C1C3C(=O)O
InChIInChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-6-13(20)12-5-7-14(21)19(2,18(24)25-3)15(12)16(20)17(22)23/h11-16,21H,1,4-9H2,2-3H3,(H,22,23)
InChIKeyGPQJTACHIPDOJC-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.63
Rot. Bonds2

About 5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid

5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid (PubChem CID 89244494) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid
PubChem CID89244494
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid
SMILESC=C1CC23CC1CCC2C1CCC(O)C(C)(C(=O)OC)C1C3C(=O)O
InChIInChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-6-13(20)12-5-7-14(21)19(2,18(24)25-3)15(12)16(20)17(22)23/h11-16,21H,1,4-9H2,2-3H3,(H,22,23)
InChIKeyGPQJTACHIPDOJC-UHFFFAOYSA-N
XLogP2.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 14137330
12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione
CID 163044494
(1R,2R,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
CID 159796154
5-hydroxy-8-methoxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2-carboxylic acid
CID 58512972
8-acetyloxy-5-hydroxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid
CID 90292468
dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 529656
(1R,2S,3S,4S,5S,8R,9S,12S)-5-hydroxy-4,8-dimethyl-13-methylidene-10-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
CID 163192923
(1S,2S,5R,8S,9R,10S,11R,12R,14S)-12,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 124859442
(1R,2R,5R,8R,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
CID 14605568
bis((1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid);dihydrate
CID 139073901
methyl (1S,4S,5S,6R,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 162864614
7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid
CID 89240294

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid?
The IUPAC name of 5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid (CID 89244494) is 5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid.
What is the SMILES notation for 5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid?
The canonical SMILES for 5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid is C=C1CC23CC1CCC2C1CCC(O)C(C)(C(=O)OC)C1C3C(=O)O.
What is the InChIKey of 5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid?
The InChIKey is GPQJTACHIPDOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-6-13(20)12-5-7-14(21)19(2,18(24)25-3)15(12)16(20)17(22)23/h11-16,21H,1,4-9H2,2-3H3,(H,22,23).
What are the key properties of 5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid?
5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid is sourced from PubChem (CID 89244494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).