[(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

C22H28O7 — CID 102166404

IUPAC[(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
SMILESC[C@@H]1C[C@H](O)[C@@]2(O)[C@]13CC(=O)O[C@H](C3)[C@](C)(O)[C@@]2(C)COC(=O)c1ccccc1
InChIInChI=1S/C22H28O7/c1-13-9-15(23)22(27)19(2,12-28-18(25)14-7-5-4-6-8-14)20(3,26)16-10-21(13,22)11-17(24)29-16/h4-8,13,15-16,23,26-27H,9-12H2,1-3H3/t13-,15+,16-,19-,20+,21-,22+/m1/s1
InChIKeyZITRFNIWSSHOFM-NIDZGDMWSA-N
MW404.46 g/mol
LogP1.44
Rot. Bonds3

About [(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

[(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 (PubChem CID 102166404) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102166404
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name[(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
SMILESC[C@@H]1C[C@H](O)[C@@]2(O)[C@]13CC(=O)O[C@H](C3)[C@](C)(O)[C@@]2(C)COC(=O)c1ccccc1
InChIInChI=1S/C22H28O7/c1-13-9-15(23)22(27)19(2,12-28-18(25)14-7-5-4-6-8-14)20(3,26)16-10-21(13,22)11-17(24)29-16/h4-8,13,15-16,23,26-27H,9-12H2,1-3H3/t13-,15+,16-,19-,20+,21-,22+/m1/s1
InChIKeyZITRFNIWSSHOFM-NIDZGDMWSA-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 [(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 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,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
[(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
(1-methylcyclopropyl)methyl benzoate
CID 10465127
(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287
[(1S,9R,11R,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
CID 18390578
[(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
CID 42502773
[(1S,9S,11R,12S,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
CID 98122977
[(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate
CID 102450421
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
CID 11207010
(5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate
CID 20781351

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1C[C@H](O)[C@@]2(O)[C@]13CC(=O)O[C@H](C3)[C@](C)(O)[C@@]2(C)COC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is ZITRFNIWSSHOFM-NIDZGDMWSA-N. The full InChI is InChI=1S/C22H28O7/c1-13-9-15(23)22(27)19(2,12-28-18(25)14-7-5-4-6-8-14)20(3,26)16-10-21(13,22)11-17(24)29-16/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 [(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?
[(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 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 [(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 is sourced from PubChem (CID 102166404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).