(1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C36H56O6Si — CID 59026901

IUPAC(1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-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(/C=C/[C@@H]3CC(C)=CCO3)O[Si](C)(C)C(C)(C)C)C/C=C/[C@@H](O)C1)O2
InChIInChI=1S/C36H56O6Si/c1-26-20-21-39-31(24-26)18-19-34(42-43(7,8)36(4,5)6)33-16-9-12-29(37)23-27(2)22-28(3)25-32-15-10-13-30(40-32)14-11-17-35(38)41-33/h9-13,17-20,28-34,37H,2,14-16,21-25H2,1,3-8H3/b12-9+,17-11-,19-18+/t28-,29+,30-,31+,32-,33-,34?/m0/s1
InChIKeyDWQOJRIDGJGHBZ-AUBXCVJCSA-N
MW612.92 g/mol
LogP7.92
Rot. Bonds5

About (1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

(1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 59026901) has the molecular formula C36H56O6Si and a molecular weight of 612.92 g/mol. Its IUPAC name is (1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID59026901
Molecular FormulaC36H56O6Si
Molecular Weight612.92 g/mol
Exact Mass612.38
IUPAC Name(1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-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(/C=C/[C@@H]3CC(C)=CCO3)O[Si](C)(C)C(C)(C)C)C/C=C/[C@@H](O)C1)O2
InChIInChI=1S/C36H56O6Si/c1-26-20-21-39-31(24-26)18-19-34(42-43(7,8)36(4,5)6)33-16-9-12-29(37)23-27(2)22-28(3)25-32-15-10-13-30(40-32)14-11-17-35(38)41-33/h9-13,17-20,28-34,37H,2,14-16,21-25H2,1,3-8H3/b12-9+,17-11-,19-18+/t28-,29+,30-,31+,32-,33-,34?/m0/s1
InChIKeyDWQOJRIDGJGHBZ-AUBXCVJCSA-N
XLogP7.92
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.92
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 59026901) is (1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-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(/C=C/[C@@H]3CC(C)=CCO3)O[Si](C)(C)C(C)(C)C)C/C=C/[C@@H](O)C1)O2.
What is the InChIKey of (1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is DWQOJRIDGJGHBZ-AUBXCVJCSA-N. The full InChI is InChI=1S/C36H56O6Si/c1-26-20-21-39-31(24-26)18-19-34(42-43(7,8)36(4,5)6)33-16-9-12-29(37)23-27(2)22-28(3)25-32-15-10-13-30(40-32)14-11-17-35(38)41-33/h9-13,17-20,28-34,37H,2,14-16,21-25H2,1,3-8H3/b12-9+,17-11-,19-18+/t28-,29+,30-,31+,32-,33-,34?/m0/s1.
What are the key properties of (1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 612.92 g/mol, XLogP of 7.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 59026901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).