(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

C21H32O4 — CID 46907077

IUPAC(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
SMILESCO[C@@]1(C)C[C@]23CC[C@@H]4[C@](C)([C@H](O)CC[C@@]4(C)C(=O)O)[C@H]2C=C[C@@H]1C3
InChIInChI=1S/C21H32O4/c1-18(17(23)24)9-8-16(22)20(3)14(18)7-10-21-11-13(5-6-15(20)21)19(2,12-21)25-4/h5-6,13-16,22H,7-12H2,1-4H3,(H,23,24)/t13-,14+,15-,16-,18-,19+,20+,21-/m1/s1
InChIKeyJMCDUBQYQMSCGT-YLKIOQGFSA-N
MW348.48 g/mol
LogP3.64
Rot. Bonds2

About (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

(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 (PubChem CID 46907077) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46907077
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(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
SMILESCO[C@@]1(C)C[C@]23CC[C@@H]4[C@](C)([C@H](O)CC[C@@]4(C)C(=O)O)[C@H]2C=C[C@@H]1C3
InChIInChI=1S/C21H32O4/c1-18(17(23)24)9-8-16(22)20(3)14(18)7-10-21-11-13(5-6-15(20)21)19(2,12-21)25-4/h5-6,13-16,22H,7-12H2,1-4H3,(H,23,24)/t13-,14+,15-,16-,18-,19+,20+,21-/m1/s1
InChIKeyJMCDUBQYQMSCGT-YLKIOQGFSA-N
XLogP3.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@]1(C)C[C@]23CC[C@@H]4[C@](C)([C@H](O)CC[C@@]4(C)C(=O)O)[C@H]2C=C[C@@H]1C3.
What is the InChIKey of (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?
The InChIKey is JMCDUBQYQMSCGT-YLKIOQGFSA-N. The full InChI is InChI=1S/C21H32O4/c1-18(17(23)24)9-8-16(22)20(3)14(18)7-10-21-11-13(5-6-15(20)21)19(2,12-21)25-4/h5-6,13-16,22H,7-12H2,1-4H3,(H,23,24)/t13-,14+,15-,16-,18-,19+,20+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.48 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46907077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).