(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

C20H30O4 — CID 44606002

IUPAC(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
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O
InChIInChI=1S/C20H30O4/c1-11-9-20-10-12(11)4-5-13(20)19(3)14(8-16(20)22)18(2,17(23)24)7-6-15(19)21/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14-,15+,16+,18-,19+,20+/m1/s1
InChIKeyNBVOBJZIQNLSCI-KGBVRNHZSA-N
MW334.46 g/mol
LogP2.98
Rot. Bonds1

About (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

(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 (PubChem CID 44606002) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44606002
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(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
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O
InChIInChI=1S/C20H30O4/c1-11-9-20-10-12(11)4-5-13(20)19(3)14(8-16(20)22)18(2,17(23)24)7-6-15(19)21/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14-,15+,16+,18-,19+,20+/m1/s1
InChIKeyNBVOBJZIQNLSCI-KGBVRNHZSA-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 (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 with MolForge

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Related Compounds

2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75633009
(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
(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
5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-8-ol
CID 162968184
(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
(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
(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
(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid
CID 5459783
(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 25199817
[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate
CID 44584558
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O.
What is the InChIKey of (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?
The InChIKey is NBVOBJZIQNLSCI-KGBVRNHZSA-N. The full InChI is InChI=1S/C20H30O4/c1-11-9-20-10-12(11)4-5-13(20)19(3)14(8-16(20)22)18(2,17(23)24)7-6-15(19)21/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14-,15+,16+,18-,19+,20+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 44606002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).