[(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

C26H34O4 — CID 58535233

IUPAC[(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
SMILESC[C@]12CC[C@]3(C1)[C@H](CC2=O)C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@H](CO)CCC[C@@]13C
InChIInChI=1S/C26H34O4/c1-24-11-12-26(16-24)19(14-21(24)28)13-20(30-23(29)17-7-4-3-5-8-17)22-18(15-27)9-6-10-25(22,26)2/h3-5,7-8,18-20,22,27H,6,9-16H2,1-2H3/t18-,19-,20+,22+,24-,25-,26-/m0/s1
InChIKeyGWDZFSLRNFJCLZ-XMVLPLKWSA-N
MW410.55 g/mol
LogP4.80
Rot. Bonds3

About [(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

[(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 (PubChem CID 58535233) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58535233
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name[(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
SMILESC[C@]12CC[C@]3(C1)[C@H](CC2=O)C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@H](CO)CCC[C@@]13C
InChIInChI=1S/C26H34O4/c1-24-11-12-26(16-24)19(14-21(24)28)13-20(30-23(29)17-7-4-3-5-8-17)22-18(15-27)9-6-10-25(22,26)2/h3-5,7-8,18-20,22,27H,6,9-16H2,1-2H3/t18-,19-,20+,22+,24-,25-,26-/m0/s1
InChIKeyGWDZFSLRNFJCLZ-XMVLPLKWSA-N
XLogP4.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CC[C@]3(C1)[C@H](CC2=O)C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@H](CO)CCC[C@@]13C.
What is the InChIKey of [(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?
The InChIKey is GWDZFSLRNFJCLZ-XMVLPLKWSA-N. The full InChI is InChI=1S/C26H34O4/c1-24-11-12-26(16-24)19(14-21(24)28)13-20(30-23(29)17-7-4-3-5-8-17)22-18(15-27)9-6-10-25(22,26)2/h3-5,7-8,18-20,22,27H,6,9-16H2,1-2H3/t18-,19-,20+,22+,24-,25-,26-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 410.55 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58535233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).