[(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate

C22H28O7 — CID 10716199

IUPAC[(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate
SMILESC[C@@H]1CC[C@@]2(O)[C@@]13C[C@@H](OC(=O)[C@@H]3O)[C@](C)(O)[C@@]2(C)COC(=O)c1ccccc1
InChIInChI=1S/C22H28O7/c1-13-9-10-22(27)19(2,12-28-17(24)14-7-5-4-6-8-14)20(3,26)15-11-21(13,22)16(23)18(25)29-15/h4-8,13,15-16,23,26-27H,9-12H2,1-3H3/t13-,15-,16+,19-,20+,21+,22+/m1/s1
InChIKeyGCDBMMHVTXQQQI-LKDWASHDSA-N
MW404.46 g/mol
LogP1.44
Rot. Bonds3

About [(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate

[(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate (PubChem CID 10716199) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is [(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate
PubChem CID10716199
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name[(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate
SMILESC[C@@H]1CC[C@@]2(O)[C@@]13C[C@@H](OC(=O)[C@@H]3O)[C@](C)(O)[C@@]2(C)COC(=O)c1ccccc1
InChIInChI=1S/C22H28O7/c1-13-9-10-22(27)19(2,12-28-17(24)14-7-5-4-6-8-14)20(3,26)15-11-21(13,22)16(23)18(25)29-15/h4-8,13,15-16,23,26-27H,9-12H2,1-3H3/t13-,15-,16+,19-,20+,21+,22+/m1/s1
InChIKeyGCDBMMHVTXQQQI-LKDWASHDSA-N
XLogP1.44
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate
CID 78210162
[(1R,2R,4S,5R,6R,7R,8R)-4,5,7-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate
CID 102166404
5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
CID 15600080
[2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate
CID 5256295
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate
CID 163980482
[(2R,5S,9R,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-9-yl] benzoate
CID 16729380
[(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate
CID 177154749
[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol
CID 145051457
(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate?
The IUPAC name of [(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate (CID 10716199) is [(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate.
What is the SMILES notation for [(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate?
The canonical SMILES for [(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate is C[C@@H]1CC[C@@]2(O)[C@@]13C[C@@H](OC(=O)[C@@H]3O)[C@](C)(O)[C@@]2(C)COC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate?
The InChIKey is GCDBMMHVTXQQQI-LKDWASHDSA-N. The full InChI is InChI=1S/C22H28O7/c1-13-9-10-22(27)19(2,12-28-17(24)14-7-5-4-6-8-14)20(3,26)15-11-21(13,22)16(23)18(25)29-15/h4-8,13,15-16,23,26-27H,9-12H2,1-3H3/t13-,15-,16+,19-,20+,21+,22+/m1/s1.
What are the key properties of [(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate?
[(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate has a molecular weight of 404.46 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate is sourced from PubChem (CID 10716199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).