(1R,3S,8R,10R,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

C41H66O8Si — CID 59280789

IUPAC(1R,3S,8R,10R,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1CC(OCOC)[C@@H]2O[C@@H]2C[C@@H]([C@H](/C=C/[C@@H]2CC(C)=CCO2)O[Si](C(C)C)(C(C)C)C(C)C)OC(=O)/C=C/C[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C41H66O8Si/c1-27(2)50(28(3)4,29(5)6)49-36(18-17-34-22-30(7)19-20-44-34)37-25-39-41(48-39)38(45-26-43-10)24-32(9)21-31(8)23-35-15-11-13-33(46-35)14-12-16-40(42)47-37/h11-13,16-19,27-29,31,33-39,41H,9,14-15,20-26H2,1-8,10H3/b16-12+,18-17+/t31-,33-,34+,35-,36-,37-,38?,39+,41-/m0/s1
InChIKeyRBJFIZOSXXOASB-MLRWTRGWSA-N
MW715.06 g/mol
LogP8.93
Rot. Bonds11

About (1R,3S,8R,10R,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

(1R,3S,8R,10R,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 59280789) has the molecular formula C41H66O8Si and a molecular weight of 715.06 g/mol. Its IUPAC name is (1R,3S,8R,10R,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

Molecular Properties

Compound Name(1R,3S,8R,10R,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
PubChem CID59280789
Molecular FormulaC41H66O8Si
Molecular Weight715.06 g/mol
Exact Mass714.45
IUPAC Name(1R,3S,8R,10R,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1CC(OCOC)[C@@H]2O[C@@H]2C[C@@H]([C@H](/C=C/[C@@H]2CC(C)=CCO2)O[Si](C(C)C)(C(C)C)C(C)C)OC(=O)/C=C/C[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C41H66O8Si/c1-27(2)50(28(3)4,29(5)6)49-36(18-17-34-22-30(7)19-20-44-34)37-25-39-41(48-39)38(45-26-43-10)24-32(9)21-31(8)23-35-15-11-13-33(46-35)14-12-16-40(42)47-37/h11-13,16-19,27-29,31,33-39,41H,9,14-15,20-26H2,1-8,10H3/b16-12+,18-17+/t31-,33-,34+,35-,36-,37-,38?,39+,41-/m0/s1
InChIKeyRBJFIZOSXXOASB-MLRWTRGWSA-N
XLogP8.93
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.06
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,3S,7S,8R,10S,12S,15Z,18R)-12-[(E,1S)-1-acetyloxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate
CID 44369610
[(1R,3S,7R,8R,10S,12S,15Z,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] methyl carbonate
CID 44369547
(1R,3S,7S,8S,10S,12S,15Z,18R)-12-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 44369845
ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
CID 11158287
(1R,3S,7S,8R,10S,12S,15Z,18R)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 11468287
ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate
CID 25052810
(Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid
CID 101185242
2-trimethylsilylethoxymethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate
CID 134887054
[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate
CID 134952856
ethyl (2E,4R,6S,7S,8Z,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
CID 134982282
[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (E,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate
CID 138977975
(1R,3S,7S,8S,10R,12S,15Z,18R)-7-hydroxy-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 10146474

Frequently Asked Questions

What is the IUPAC name of (1R,3S,8R,10R,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The IUPAC name of (1R,3S,8R,10R,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 59280789) is (1R,3S,8R,10R,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.
What is the SMILES notation for (1R,3S,8R,10R,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The canonical SMILES for (1R,3S,8R,10R,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is C=C1CC(OCOC)[C@@H]2O[C@@H]2C[C@@H]([C@H](/C=C/[C@@H]2CC(C)=CCO2)O[Si](C(C)C)(C(C)C)C(C)C)OC(=O)/C=C/C[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2.
What is the InChIKey of (1R,3S,8R,10R,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The InChIKey is RBJFIZOSXXOASB-MLRWTRGWSA-N. The full InChI is InChI=1S/C41H66O8Si/c1-27(2)50(28(3)4,29(5)6)49-36(18-17-34-22-30(7)19-20-44-34)37-25-39-41(48-39)38(45-26-43-10)24-32(9)21-31(8)23-35-15-11-13-33(46-35)14-12-16-40(42)47-37/h11-13,16-19,27-29,31,33-39,41H,9,14-15,20-26H2,1-8,10H3/b16-12+,18-17+/t31-,33-,34+,35-,36-,37-,38?,39+,41-/m0/s1.
What are the key properties of (1R,3S,8R,10R,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
(1R,3S,8R,10R,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 715.06 g/mol, XLogP of 8.93, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8R,10R,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 59280789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).