[(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate

C45H60O8Si — CID 101050049

IUPAC[(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate
SMILESC/C=C/CCCCC[C@@H]1C=C2[C@H](O)[C@H](C3=C(C[C@@]2(CO)COC(=O)C(C)(C)C)C(=O)OC3=O)[C@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H60O8Si/c1-8-9-10-11-12-15-20-31-27-36-39(47)37(38-35(40(48)53-41(38)49)28-45(36,29-46)30-51-42(50)43(2,3)4)34(31)25-26-52-54(44(5,6)7,32-21-16-13-17-22-32)33-23-18-14-19-24-33/h8-9,13-14,16-19,21-24,27,31,34,37,39,46-47H,10-12,15,20,25-26,28-30H2,1-7H3/b9-8+/t31-,34+,37+,39+,45-/m1/s1
InChIKeyKQZQAVQMVMVTNW-QWANXWAESA-N
MW757.05 g/mol
LogP6.98
Rot. Bonds15

About [(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate

[(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101050049) has the molecular formula C45H60O8Si and a molecular weight of 757.05 g/mol. Its IUPAC name is [(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate
PubChem CID101050049
Molecular FormulaC45H60O8Si
Molecular Weight757.05 g/mol
Exact Mass756.41
IUPAC Name[(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate
SMILESC/C=C/CCCCC[C@@H]1C=C2[C@H](O)[C@H](C3=C(C[C@@]2(CO)COC(=O)C(C)(C)C)C(=O)OC3=O)[C@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H60O8Si/c1-8-9-10-11-12-15-20-31-27-36-39(47)37(38-35(40(48)53-41(38)49)28-45(36,29-46)30-51-42(50)43(2,3)4)34(31)25-26-52-54(44(5,6)7,32-21-16-13-17-22-32)33-23-18-14-19-24-33/h8-9,13-14,16-19,21-24,27,31,34,37,39,46-47H,10-12,15,20,25-26,28-30H2,1-7H3/b9-8+/t31-,34+,37+,39+,45-/m1/s1
InChIKeyKQZQAVQMVMVTNW-QWANXWAESA-N
XLogP6.98
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.05
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid
CID 134864428
(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-en-1-ol
CID 90098390
(E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one
CID 102464729
prop-2-enyl 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]cycloprop-2-ene-1-carboxylate
CID 102171832
ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate
CID 169097971
tert-butyl-diphenyl-undec-10-enoxysilane
CID 25058521
3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
CID 58370584
(2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol
CID 146164177
(5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 25269372
[(3S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]methanol
CID 135021145
(5S)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]pyrrolidin-2-one
CID 45103028
tert-butyl-[(E)-heptadec-4-enoxy]-diphenylsilane
CID 11123858

Frequently Asked Questions

What is the IUPAC name of [(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate (CID 101050049) is [(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate is C/C=C/CCCCC[C@@H]1C=C2[C@H](O)[C@H](C3=C(C[C@@]2(CO)COC(=O)C(C)(C)C)C(=O)OC3=O)[C@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is KQZQAVQMVMVTNW-QWANXWAESA-N. The full InChI is InChI=1S/C45H60O8Si/c1-8-9-10-11-12-15-20-31-27-36-39(47)37(38-35(40(48)53-41(38)49)28-45(36,29-46)30-51-42(50)43(2,3)4)34(31)25-26-52-54(44(5,6)7,32-21-16-13-17-22-32)33-23-18-14-19-24-33/h8-9,13-14,16-19,21-24,27,31,34,37,39,46-47H,10-12,15,20,25-26,28-30H2,1-7H3/b9-8+/t31-,34+,37+,39+,45-/m1/s1.
What are the key properties of [(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate?
[(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 757.05 g/mol, XLogP of 6.98, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101050049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).