[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate

C24H40O3 — CID 101114146

IUPAC[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1CC(C)(C)[C@@H]2CC[C@H]3C[C@H]4C[C@@]3(CC[C@]4(C)O)[C@@]2(C)C1
InChIInChI=1S/C24H40O3/c1-15(2)20(25)27-18-13-21(3,4)19-8-7-16-11-17-12-24(16,22(19,5)14-18)10-9-23(17,6)26/h15-19,26H,7-14H2,1-6H3/t16-,17-,18-,19-,22-,23-,24+/m0/s1
InChIKeyQEKMHFXTDGQZIG-OYZXLFCSSA-N
MW376.58 g/mol
LogP5.35
Rot. Bonds2

About [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate

[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate (PubChem CID 101114146) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate
PubChem CID101114146
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1CC(C)(C)[C@@H]2CC[C@H]3C[C@H]4C[C@@]3(CC[C@]4(C)O)[C@@]2(C)C1
InChIInChI=1S/C24H40O3/c1-15(2)20(25)27-18-13-21(3,4)19-8-7-16-11-17-12-24(16,22(19,5)14-18)10-9-23(17,6)26/h15-19,26H,7-14H2,1-6H3/t16-,17-,18-,19-,22-,23-,24+/m0/s1
InChIKeyQEKMHFXTDGQZIG-OYZXLFCSSA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate with MolForge

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Related Compounds

[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate
CID 101114149
(3,3-dimethylcyclobutyl) 2-methylpropanoate
CID 130735356
(1R,2S,6S,10S,12R,13S)-6-(hydroxymethyl)-2,6,13-trimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-13-ol
CID 90662481
[(1S,2S,5R,6R,7R,10S,12R,13R)-5,13-dihydroxy-13-(hydroxymethyl)-2,6-dimethyl-6-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate
CID 5458777
[5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate
CID 14843889
cyclopropyl 2-methylpropanoate
CID 54511576
(3,3-difluorocyclopentyl) 2-methylpropanoate
CID 155710616
(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate
CID 70809815
(1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol
CID 44576199
methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride
CID 10388065
[7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylpropanoate
CID 162900260
bis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate
CID 160656164

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate?
The IUPAC name of [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate (CID 101114146) is [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate.
What is the SMILES notation for [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate?
The canonical SMILES for [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1CC(C)(C)[C@@H]2CC[C@H]3C[C@H]4C[C@@]3(CC[C@]4(C)O)[C@@]2(C)C1.
What is the InChIKey of [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate?
The InChIKey is QEKMHFXTDGQZIG-OYZXLFCSSA-N. The full InChI is InChI=1S/C24H40O3/c1-15(2)20(25)27-18-13-21(3,4)19-8-7-16-11-17-12-24(16,22(19,5)14-18)10-9-23(17,6)26/h15-19,26H,7-14H2,1-6H3/t16-,17-,18-,19-,22-,23-,24+/m0/s1.
What are the key properties of [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate?
[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate has a molecular weight of 376.58 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate is sourced from PubChem (CID 101114146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).