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

C30H40O6 — CID 44576123

IUPACmethyl (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
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccccc1)C[C@H]1C[C@@H](OC(C)=O)[C@@]3(C)CC[C@]12C3
InChIInChI=1S/C30H40O6/c1-19(31)35-23-17-21-16-22(36-25(32)20-10-7-6-8-11-20)24-28(3,26(33)34-5)12-9-13-29(24,4)30(21)15-14-27(23,2)18-30/h6-8,10-11,21-24H,9,12-18H2,1-5H3/t21-,22+,23+,24-,27-,28+,29-,30-/m0/s1
InChIKeyRTHGVANMIQDPPO-AUSKNCSFSA-N
MW496.64 g/mol
LogP5.73
Rot. Bonds4

About 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

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 (PubChem CID 44576123) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID44576123
Molecular FormulaC30H40O6
Molecular Weight496.64 g/mol
Exact Mass496.28
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccccc1)C[C@H]1C[C@@H](OC(C)=O)[C@@]3(C)CC[C@]12C3
InChIInChI=1S/C30H40O6/c1-19(31)35-23-17-21-16-22(36-25(32)20-10-7-6-8-11-20)24-28(3,26(33)34-5)12-9-13-29(24,4)30(21)15-14-27(23,2)18-30/h6-8,10-11,21-24H,9,12-18H2,1-5H3/t21-,22+,23+,24-,27-,28+,29-,30-/m0/s1
InChIKeyRTHGVANMIQDPPO-AUSKNCSFSA-N
XLogP5.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
[(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
[(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
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(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
methyl 4-benzoyloxy-1,2,2,6,6-pentamethylpiperidine-4-carboxylate
CID 5282357
[(2S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-10-acetyloxy-5-benzoyloxy-2,6,7,10a-tetrahydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CID 102441648
[(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate
CID 101386025
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
CID 7107271
[(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate
CID 23250504

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccccc1)C[C@H]1C[C@@H](OC(C)=O)[C@@]3(C)CC[C@]12C3.
What is the InChIKey of 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?
The InChIKey is RTHGVANMIQDPPO-AUSKNCSFSA-N. The full InChI is InChI=1S/C30H40O6/c1-19(31)35-23-17-21-16-22(36-25(32)20-10-7-6-8-11-20)24-28(3,26(33)34-5)12-9-13-29(24,4)30(21)15-14-27(23,2)18-30/h6-8,10-11,21-24H,9,12-18H2,1-5H3/t21-,22+,23+,24-,27-,28+,29-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.64 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44576123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).