[(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate

C27H36O4 — CID 44559641

IUPAC[(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate
SMILESC[C@@]12CC[C@]3(C1)[C@H](CC2=O)C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@](C)(CO)CCC[C@@]13C
InChIInChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-20,22,28H,7,10-17H2,1-3H3/t19-,20+,22-,24+,25-,26-,27-/m0/s1
InChIKeyCFPMRJFTBKYCRR-FHEPDVDLSA-N
MW424.58 g/mol
LogP5.19
Rot. Bonds3

About [(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate

[(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate (PubChem CID 44559641) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is [(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate
PubChem CID44559641
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name[(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate
SMILESC[C@@]12CC[C@]3(C1)[C@H](CC2=O)C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@](C)(CO)CCC[C@@]13C
InChIInChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-20,22,28H,7,10-17H2,1-3H3/t19-,20+,22-,24+,25-,26-,27-/m0/s1
InChIKeyCFPMRJFTBKYCRR-FHEPDVDLSA-N
XLogP5.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate?
The IUPAC name of [(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate (CID 44559641) is [(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate.
What is the SMILES notation for [(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate?
The canonical SMILES for [(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate is C[C@@]12CC[C@]3(C1)[C@H](CC2=O)C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@](C)(CO)CCC[C@@]13C.
What is the InChIKey of [(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate?
The InChIKey is CFPMRJFTBKYCRR-FHEPDVDLSA-N. The full InChI is InChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-20,22,28H,7,10-17H2,1-3H3/t19-,20+,22-,24+,25-,26-,27-/m0/s1.
What are the key properties of [(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate?
[(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate has a molecular weight of 424.58 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate is sourced from PubChem (CID 44559641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).