[(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate

C25H36O11 — CID 156587407

IUPAC[(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
SMILESCOC1(C)OC2C(O)[C@@H]3OC(C)(OC)C(C)(OC)OC3C(OC(=O)c3ccccc3)[C@H]2OC1(C)OC
InChIInChI=1S/C25H36O11/c1-22(28-5)24(3,30-7)35-19-16(33-22)15(26)17-20(36-25(4,31-8)23(2,29-6)34-17)18(19)32-21(27)14-12-10-9-11-13-14/h9-13,15-20,26H,1-8H3/t15?,16-,17?,18?,19?,20-,22?,23?,24?,25?/m0/s1
InChIKeyOQOUCOFWGOADIO-SKVBPHLOSA-N
MW512.55 g/mol
LogP1.60
Rot. Bonds6

About [(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate

[(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate (PubChem CID 156587407) has the molecular formula C25H36O11 and a molecular weight of 512.55 g/mol. Its IUPAC name is [(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
PubChem CID156587407
Molecular FormulaC25H36O11
Molecular Weight512.55 g/mol
Exact Mass512.23
IUPAC Name[(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
SMILESCOC1(C)OC2C(O)[C@@H]3OC(C)(OC)C(C)(OC)OC3C(OC(=O)c3ccccc3)[C@H]2OC1(C)OC
InChIInChI=1S/C25H36O11/c1-22(28-5)24(3,30-7)35-19-16(33-22)15(26)17-20(36-25(4,31-8)23(2,29-6)34-17)18(19)32-21(27)14-12-10-9-11-13-14/h9-13,15-20,26H,1-8H3/t15?,16-,17?,18?,19?,20-,22?,23?,24?,25?/m0/s1
InChIKeyOQOUCOFWGOADIO-SKVBPHLOSA-N
XLogP1.60
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate with MolForge

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Related Compounds

[(1R,3S,5S,6S,8S,10R,12R,13R)-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-9-(trifluoromethylsulfonyloxy)-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
CID 71313945
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890
[(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 146209562
(1R,3S,5R,6R,8S,10R,12S,13S)-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecane-2,9-diol
CID 11732292
[(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 11387691
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate
CID 101412436
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229
[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926193
[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 139195325

Frequently Asked Questions

What is the IUPAC name of [(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate?
The IUPAC name of [(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate (CID 156587407) is [(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate.
What is the SMILES notation for [(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate?
The canonical SMILES for [(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate is COC1(C)OC2C(O)[C@@H]3OC(C)(OC)C(C)(OC)OC3C(OC(=O)c3ccccc3)[C@H]2OC1(C)OC.
What is the InChIKey of [(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate?
The InChIKey is OQOUCOFWGOADIO-SKVBPHLOSA-N. The full InChI is InChI=1S/C25H36O11/c1-22(28-5)24(3,30-7)35-19-16(33-22)15(26)17-20(36-25(4,31-8)23(2,29-6)34-17)18(19)32-21(27)14-12-10-9-11-13-14/h9-13,15-20,26H,1-8H3/t15?,16-,17?,18?,19?,20-,22?,23?,24?,25?/m0/s1.
What are the key properties of [(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate?
[(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate has a molecular weight of 512.55 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate is sourced from PubChem (CID 156587407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).