(1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C22H32O4 — CID 162963415

IUPAC(1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@H](OC(C)=O)[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C22H32O4/c1-13-11-22-10-7-16-20(3,17(22)6-5-15(13)12-22)9-8-18(26-14(2)23)21(16,4)19(24)25/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16+,17+,18+,20-,21+,22-/m1/s1
InChIKeyWVUHOGHCYBNOJG-LGOXWGFVSA-N
MW360.49 g/mol
LogP4.58
Rot. Bonds2

About (1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 162963415) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID162963415
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@H](OC(C)=O)[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C22H32O4/c1-13-11-22-10-7-16-20(3,17(22)6-5-15(13)12-22)9-8-18(26-14(2)23)21(16,4)19(24)25/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16+,17+,18+,20-,21+,22-/m1/s1
InChIKeyWVUHOGHCYBNOJG-LGOXWGFVSA-N
XLogP4.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162963413
(1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 163018778
5,9-dimethyl-14-methylidene-6-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 155886201
methyl (1S,4S,5S,6R,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 162864614
methyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 14137330
(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 25199817
[(4S,10R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 59284389
9-methyl-5-(2-methylbut-2-enoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162974198
(1R,4R,9S,10R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 59445821
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 520687
(1S,9R,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 16667389
(1S,4S,5R,9S,10R,13R)-9-methyl-14-methylidene-5-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162966857

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 162963415) is (1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@H](OC(C)=O)[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3.
What is the InChIKey of (1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is WVUHOGHCYBNOJG-LGOXWGFVSA-N. The full InChI is InChI=1S/C22H32O4/c1-13-11-22-10-7-16-20(3,17(22)6-5-15(13)12-22)9-8-18(26-14(2)23)21(16,4)19(24)25/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16+,17+,18+,20-,21+,22-/m1/s1.
What are the key properties of (1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 360.49 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 162963415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).