[(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

C29H38O5 — CID 44576068

IUPAC[(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
SMILESCC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccccc1)C[C@H]1CC(=O)[C@@]3(C)CC[C@]12C3
InChIInChI=1S/C29H38O5/c1-19(30)33-18-27(3)11-8-12-28(4)24(27)22(34-25(32)20-9-6-5-7-10-20)15-21-16-23(31)26(2)13-14-29(21,28)17-26/h5-7,9-10,21-22,24H,8,11-18H2,1-4H3/t21-,22+,24-,26-,27-,28-,29-/m0/s1
InChIKeyQDDQBTVFAGIDHX-FEHNDLSCSA-N
MW466.62 g/mol
LogP5.76
Rot. Bonds4

About [(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

[(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 (PubChem CID 44576068) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID44576068
Molecular FormulaC29H38O5
Molecular Weight466.62 g/mol
Exact Mass466.27
IUPAC Name[(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
SMILESCC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccccc1)C[C@H]1CC(=O)[C@@]3(C)CC[C@]12C3
InChIInChI=1S/C29H38O5/c1-19(30)33-18-27(3)11-8-12-28(4)24(27)22(34-25(32)20-9-6-5-7-10-20)15-21-16-23(31)26(2)13-14-29(21,28)17-26/h5-7,9-10,21-22,24H,8,11-18H2,1-4H3/t21-,22+,24-,26-,27-,28-,29-/m0/s1
InChIKeyQDDQBTVFAGIDHX-FEHNDLSCSA-N
XLogP5.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
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,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
[(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
[(5S,9R,13S,14S,15S,16R)-5-(acetyloxymethyl)-16-hydroxy-5,9,14-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] benzoate
CID 11798434
[(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate
CID 23244395
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate
CID 172737470
[(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 124898730
(1S,5R,9R,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
CID 102192556
[12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
CID 85384562

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccccc1)C[C@H]1CC(=O)[C@@]3(C)CC[C@]12C3.
What is the InChIKey of [(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?
The InChIKey is QDDQBTVFAGIDHX-FEHNDLSCSA-N. The full InChI is InChI=1S/C29H38O5/c1-19(30)33-18-27(3)11-8-12-28(4)24(27)22(34-25(32)20-9-6-5-7-10-20)15-21-16-23(31)26(2)13-14-29(21,28)17-26/h5-7,9-10,21-22,24H,8,11-18H2,1-4H3/t21-,22+,24-,26-,27-,28-,29-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 466.62 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 44576068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).