(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

C20H32O4 — CID 56957900

IUPAC(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
SMILESC[C@@]12CC[C@@H]3[C@@](CC1)(C2)[C@@H](O)C[C@H]1[C@@]3(C)[C@@H](O)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C20H32O4/c1-17-6-4-12-19(3)13(10-15(22)20(12,11-17)9-8-17)18(2,16(23)24)7-5-14(19)21/h12-15,21-22H,4-11H2,1-3H3,(H,23,24)/t12-,13+,14-,15-,17+,18+,19-,20+/m0/s1
InChIKeyVOQNSRLQOPRSDJ-VKMXHEBASA-N
MW336.47 g/mol
LogP3.21
Rot. Bonds1

About (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

(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 (PubChem CID 56957900) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56957900
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(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
SMILESC[C@@]12CC[C@@H]3[C@@](CC1)(C2)[C@@H](O)C[C@H]1[C@@]3(C)[C@@H](O)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C20H32O4/c1-17-6-4-12-19(3)13(10-15(22)20(12,11-17)9-8-17)18(2,16(23)24)7-5-14(19)21/h12-15,21-22H,4-11H2,1-3H3,(H,23,24)/t12-,13+,14-,15-,17+,18+,19-,20+/m0/s1
InChIKeyVOQNSRLQOPRSDJ-VKMXHEBASA-N
XLogP3.21
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75633009
8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid
CID 75221055
(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
(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
12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 162918508
(1S,2S,4S,5R,9R,10S,11R,13R)-2,11,13-trihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 102272668
(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,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 122164555

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CC[C@@H]3[C@@](CC1)(C2)[C@@H](O)C[C@H]1[C@@]3(C)[C@@H](O)CC[C@@]1(C)C(=O)O.
What is the InChIKey of (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?
The InChIKey is VOQNSRLQOPRSDJ-VKMXHEBASA-N. The full InChI is InChI=1S/C20H32O4/c1-17-6-4-12-19(3)13(10-15(22)20(12,11-17)9-8-17)18(2,16(23)24)7-5-14(19)21/h12-15,21-22H,4-11H2,1-3H3,(H,23,24)/t12-,13+,14-,15-,17+,18+,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 336.47 g/mol, XLogP of 3.21, 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-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 56957900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).