(1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate

C22H36O6 — CID 139037642

IUPAC(1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate
SMILESCC(=O)OC[C@@]1(C(=O)O)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@H]12)C[C@H]4CO.O
InChIInChI=1S/C22H34O5.H2O/c1-14(24)27-13-22(19(25)26)8-3-7-20(2)17-5-4-15-10-21(17,9-6-18(20)22)11-16(15)12-23;/h15-18,23H,3-13H2,1-2H3,(H,25,26);1H2/t15-,16+,17+,18+,20+,21+,22+;/m1./s1
InChIKeyDUDYVYXMGBXPMV-WONNAMLXSA-N
MW396.52 g/mol
LogP2.81
Rot. Bonds4

About (1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate

(1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate (PubChem CID 139037642) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is (1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate.

Molecular Properties

Compound Name(1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate
PubChem CID139037642
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name(1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate
SMILESCC(=O)OC[C@@]1(C(=O)O)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@H]12)C[C@H]4CO.O
InChIInChI=1S/C22H34O5.H2O/c1-14(24)27-13-22(19(25)26)8-3-7-20(2)17-5-4-15-10-21(17,9-6-18(20)22)11-16(15)12-23;/h15-18,23H,3-13H2,1-2H3,(H,25,26);1H2/t15-,16+,17+,18+,20+,21+,22+;/m1./s1
InChIKeyDUDYVYXMGBXPMV-WONNAMLXSA-N
XLogP2.81
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate with MolForge

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Related Compounds

(1S,4S,5R,9S,10R,13S,14S)-5-(acetyloxymethyl)-9-methyl-14-(3-methyl-2-oxobutyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 46881129
5-(acetyloxymethyl)-9-methyl-14-(3-methyl-2-oxobutyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75224214
5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75170402
(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
(1S,5R,9S,13S,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3000474
(1R,4R,5S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51436397
(1R,4S,5S,9R,10S,13S,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 38356827
[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 118325757
[(1R,4R,9R,10S,13R,14R)-5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 90937654
9-methyl-5-(2-methylbut-2-enoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162974198
(1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 163080611
[(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
CID 163097129

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate?
The IUPAC name of (1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate (CID 139037642) is (1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate.
What is the SMILES notation for (1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate?
The canonical SMILES for (1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate is CC(=O)OC[C@@]1(C(=O)O)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@H]12)C[C@H]4CO.O.
What is the InChIKey of (1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate?
The InChIKey is DUDYVYXMGBXPMV-WONNAMLXSA-N. The full InChI is InChI=1S/C22H34O5.H2O/c1-14(24)27-13-22(19(25)26)8-3-7-20(2)17-5-4-15-10-21(17,9-6-18(20)22)11-16(15)12-23;/h15-18,23H,3-13H2,1-2H3,(H,25,26);1H2/t15-,16+,17+,18+,20+,21+,22+;/m1./s1.
What are the key properties of (1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate?
(1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate has a molecular weight of 396.52 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate is sourced from PubChem (CID 139037642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).