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

C19H30O3 — CID 3001698

IUPAC(1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
SMILESC[C@@]12CCC[C@@](C)(O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@H](C(=O)O)C3
InChIInChI=1S/C19H30O3/c1-17-7-3-8-18(2,22)14(17)6-9-19-10-12(4-5-15(17)19)13(11-19)16(20)21/h12-15,22H,3-11H2,1-2H3,(H,20,21)/t12-,13+,14+,15+,17-,18-,19+/m1/s1
InChIKeyRLNDAGRLPOJRPI-ANXUHKRASA-N
MW306.45 g/mol
LogP3.84
Rot. Bonds1

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

(1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid (PubChem CID 3001698) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
PubChem CID3001698
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
SMILESC[C@@]12CCC[C@@](C)(O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@H](C(=O)O)C3
InChIInChI=1S/C19H30O3/c1-17-7-3-8-18(2,22)14(17)6-9-19-10-12(4-5-15(17)19)13(11-19)16(20)21/h12-15,22H,3-11H2,1-2H3,(H,20,21)/t12-,13+,14+,15+,17-,18-,19+/m1/s1
InChIKeyRLNDAGRLPOJRPI-ANXUHKRASA-N
XLogP3.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
The IUPAC name of (1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid (CID 3001698) is (1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid is C[C@@]12CCC[C@@](C)(O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@H](C(=O)O)C3.
What is the InChIKey of (1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
The InChIKey is RLNDAGRLPOJRPI-ANXUHKRASA-N. The full InChI is InChI=1S/C19H30O3/c1-17-7-3-8-18(2,22)14(17)6-9-19-10-12(4-5-15(17)19)13(11-19)16(20)21/h12-15,22H,3-11H2,1-2H3,(H,20,21)/t12-,13+,14+,15+,17-,18-,19+/m1/s1.
What are the key properties of (1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
(1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid has a molecular weight of 306.45 g/mol, XLogP of 3.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid is sourced from PubChem (CID 3001698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).