(1R,3E,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C41H66O7Si — CID 11125358

IUPAC(1R,3E,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@H](/C=C/[C@@H]3C=C(C)CCO3)O[Si](C(C)C)(C(C)C)C(C)C)C/C=C/[C@@H](OCOC)C1)O2
InChIInChI=1S/C41H66O7Si/c1-29(2)49(30(3)4,31(5)6)48-40(21-20-37-25-32(7)22-23-44-37)39-18-12-16-36(45-28-43-10)26-33(8)24-34(9)27-38-17-11-14-35(46-38)15-13-19-41(42)47-39/h11-14,16,19-21,25,29-31,34-40H,8,15,17-18,22-24,26-28H2,1-7,9-10H3/b16-12+,19-13+,21-20+/t34-,35-,36+,37+,38-,39-,40-/m0/s1
InChIKeyINEXGLDDPAUESU-XDTLMCBQSA-N
MW699.06 g/mol
LogP9.72
Rot. Bonds11

About (1R,3E,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

(1R,3E,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 11125358) has the molecular formula C41H66O7Si and a molecular weight of 699.06 g/mol. Its IUPAC name is (1R,3E,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(1R,3E,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID11125358
Molecular FormulaC41H66O7Si
Molecular Weight699.06 g/mol
Exact Mass698.46
IUPAC Name(1R,3E,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@H](/C=C/[C@@H]3C=C(C)CCO3)O[Si](C(C)C)(C(C)C)C(C)C)C/C=C/[C@@H](OCOC)C1)O2
InChIInChI=1S/C41H66O7Si/c1-29(2)49(30(3)4,31(5)6)48-40(21-20-37-25-32(7)22-23-44-37)39-18-12-16-36(45-28-43-10)26-33(8)24-34(9)27-38-17-11-14-35(46-38)15-13-19-41(42)47-39/h11-14,16,19-21,25,29-31,34-40H,8,15,17-18,22-24,26-28H2,1-7,9-10H3/b16-12+,19-13+,21-20+/t34-,35-,36+,37+,38-,39-,40-/m0/s1
InChIKeyINEXGLDDPAUESU-XDTLMCBQSA-N
XLogP9.72
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.06
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (1R,3E,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 11125358) is (1R,3E,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (1R,3E,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (1R,3E,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@H](/C=C/[C@@H]3C=C(C)CCO3)O[Si](C(C)C)(C(C)C)C(C)C)C/C=C/[C@@H](OCOC)C1)O2.
What is the InChIKey of (1R,3E,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is INEXGLDDPAUESU-XDTLMCBQSA-N. The full InChI is InChI=1S/C41H66O7Si/c1-29(2)49(30(3)4,31(5)6)48-40(21-20-37-25-32(7)22-23-44-37)39-18-12-16-36(45-28-43-10)26-33(8)24-34(9)27-38-17-11-14-35(46-38)15-13-19-41(42)47-39/h11-14,16,19-21,25,29-31,34-40H,8,15,17-18,22-24,26-28H2,1-7,9-10H3/b16-12+,19-13+,21-20+/t34-,35-,36+,37+,38-,39-,40-/m0/s1.
What are the key properties of (1R,3E,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(1R,3E,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 699.06 g/mol, XLogP of 9.72, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 11125358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).