(1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid

C27H36O5 — CID 162947415

IUPAC(1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid
SMILESC[C@]12CC[C@]3(C1)[C@@H](C[C@H](OC(=O)c1ccccc1)[C@H]1[C@](C)(C(=O)O)CCC[C@@]13C)C[C@@H]2O
InChIInChI=1S/C27H36O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-21,28H,7,10-16H2,1-3H3,(H,30,31)/t18-,19-,20-,21-,24-,25+,26-,27-/m0/s1
InChIKeyWWVRZFRQYUNQBN-BNRBRMECSA-N
MW440.58 g/mol
LogP5.07
Rot. Bonds3

About (1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid

(1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid (PubChem CID 162947415) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is (1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid
PubChem CID162947415
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name(1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid
SMILESC[C@]12CC[C@]3(C1)[C@@H](C[C@H](OC(=O)c1ccccc1)[C@H]1[C@](C)(C(=O)O)CCC[C@@]13C)C[C@@H]2O
InChIInChI=1S/C27H36O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-21,28H,7,10-16H2,1-3H3,(H,30,31)/t18-,19-,20-,21-,24-,25+,26-,27-/m0/s1
InChIKeyWWVRZFRQYUNQBN-BNRBRMECSA-N
XLogP5.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid with MolForge

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Related Compounds

methyl (1S,2S,6R,7R,8R,10S,12R,13S)-12-acetyloxy-8-benzoyloxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylate
CID 44576123
[(1S,2S,6R,7R,8R,10S,13S)-6-(acetyloxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate
CID 44576068
[(1S,2S,6R,7S,8R,10S,13S)-6-(hydroxymethyl)-2,13-dimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate
CID 58535233
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate
CID 162823342
[(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate
CID 10394073
[(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 99572082
(5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate
CID 170674318
(1R,4S,5R,9R,10S,11S,13S,15R)-11-(4-bromobenzoyl)oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 71740710
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid?
The IUPAC name of (1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid (CID 162947415) is (1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid.
What is the SMILES notation for (1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid?
The canonical SMILES for (1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid is C[C@]12CC[C@]3(C1)[C@@H](C[C@H](OC(=O)c1ccccc1)[C@H]1[C@](C)(C(=O)O)CCC[C@@]13C)C[C@@H]2O.
What is the InChIKey of (1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid?
The InChIKey is WWVRZFRQYUNQBN-BNRBRMECSA-N. The full InChI is InChI=1S/C27H36O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-21,28H,7,10-16H2,1-3H3,(H,30,31)/t18-,19-,20-,21-,24-,25+,26-,27-/m0/s1.
What are the key properties of (1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid?
(1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid has a molecular weight of 440.58 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid is sourced from PubChem (CID 162947415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).