(1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid

C21H32O3 — CID 90780329

IUPAC(1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid
SMILESC[C@@H]1C[C@]23CC[C@H]4C(C)(C)C(O)(C(=O)O)C=C[C@]4(C)[C@H]2CC[C@@H]1C3
InChIInChI=1S/C21H32O3/c1-13-11-20-8-7-15-18(2,3)21(24,17(22)23)10-9-19(15,4)16(20)6-5-14(13)12-20/h9-10,13-16,24H,5-8,11-12H2,1-4H3,(H,22,23)/t13-,14-,15+,16-,19+,20+,21?/m1/s1
InChIKeyNAZXLGXEMVJTEM-CHRVQPDCSA-N
MW332.48 g/mol
LogP4.26
Rot. Bonds1

About (1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid

(1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid (PubChem CID 90780329) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid
PubChem CID90780329
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid
SMILESC[C@@H]1C[C@]23CC[C@H]4C(C)(C)C(O)(C(=O)O)C=C[C@]4(C)[C@H]2CC[C@@H]1C3
InChIInChI=1S/C21H32O3/c1-13-11-20-8-7-15-18(2,3)21(24,17(22)23)10-9-19(15,4)16(20)6-5-14(13)12-20/h9-10,13-16,24H,5-8,11-12H2,1-4H3,(H,22,23)/t13-,14-,15+,16-,19+,20+,21?/m1/s1
InChIKeyNAZXLGXEMVJTEM-CHRVQPDCSA-N
XLogP4.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid with MolForge

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Related Compounds

(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid
CID 68663436
(4R,9R,10R,13S,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene
CID 3033942
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 67250652
(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid
CID 57174110
(1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol
CID 91369568
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 87749739
[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 118325757
(1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 68663374
[(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 140531256
(1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 129316554
(1S,4S,9S,10R,13S,14S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 102004394
(1S,4S,5S,9S,10R,13R,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 102296031

Frequently Asked Questions

What is the IUPAC name of (1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid?
The IUPAC name of (1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid (CID 90780329) is (1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid.
What is the SMILES notation for (1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid?
The canonical SMILES for (1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid is C[C@@H]1C[C@]23CC[C@H]4C(C)(C)C(O)(C(=O)O)C=C[C@]4(C)[C@H]2CC[C@@H]1C3.
What is the InChIKey of (1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid?
The InChIKey is NAZXLGXEMVJTEM-CHRVQPDCSA-N. The full InChI is InChI=1S/C21H32O3/c1-13-11-20-8-7-15-18(2,3)21(24,17(22)23)10-9-19(15,4)16(20)6-5-14(13)12-20/h9-10,13-16,24H,5-8,11-12H2,1-4H3,(H,22,23)/t13-,14-,15+,16-,19+,20+,21?/m1/s1.
What are the key properties of (1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid?
(1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid has a molecular weight of 332.48 g/mol, XLogP of 4.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid is sourced from PubChem (CID 90780329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).