(1S,4S,5R,9S,10R,13R)-4,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C21H32O2 — CID 102312223

IUPAC(1S,4S,5R,9S,10R,13R)-4,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C[C@@]23CC[C@]4(C)[C@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C21H32O2/c1-14-12-21-11-10-20(4)18(2,16(21)7-6-15(14)13-21)8-5-9-19(20,3)17(22)23/h15-16H,1,5-13H2,2-4H3,(H,22,23)/t15-,16+,18+,19+,20+,21-/m1/s1
InChIKeyBBZSGFYCODWLGJ-FHZOWUJFSA-N
MW316.49 g/mol
LogP5.43
Rot. Bonds1

About (1S,4S,5R,9S,10R,13R)-4,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1S,4S,5R,9S,10R,13R)-4,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 102312223) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (1S,4S,5R,9S,10R,13R)-4,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10R,13R)-4,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID102312223
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(1S,4S,5R,9S,10R,13R)-4,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C[C@@]23CC[C@]4(C)[C@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C21H32O2/c1-14-12-21-11-10-20(4)18(2,16(21)7-6-15(14)13-21)8-5-9-19(20,3)17(22)23/h15-16H,1,5-13H2,2-4H3,(H,22,23)/t15-,16+,18+,19+,20+,21-/m1/s1
InChIKeyBBZSGFYCODWLGJ-FHZOWUJFSA-N
XLogP5.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10R,13R)-4,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9S,10R,13R)-4,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 102312223) is (1S,4S,5R,9S,10R,13R)-4,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9S,10R,13R)-4,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10R,13R)-4,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C[C@@]23CC[C@]4(C)[C@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3.
What is the InChIKey of (1S,4S,5R,9S,10R,13R)-4,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is BBZSGFYCODWLGJ-FHZOWUJFSA-N. The full InChI is InChI=1S/C21H32O2/c1-14-12-21-11-10-20(4)18(2,16(21)7-6-15(14)13-21)8-5-9-19(20,3)17(22)23/h15-16H,1,5-13H2,2-4H3,(H,22,23)/t15-,16+,18+,19+,20+,21-/m1/s1.
What are the key properties of (1S,4S,5R,9S,10R,13R)-4,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,9S,10R,13R)-4,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 316.49 g/mol, XLogP of 5.43, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10R,13R)-4,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 102312223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).