(1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E)-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

C36H56O7Si — CID 59026996

IUPAC(1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E)-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
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@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C36H56O7Si/c1-24-17-18-39-28(20-24)15-16-31(43-44(7,8)36(4,5)6)32-23-33-35(42-33)30(37)22-26(3)19-25(2)21-29-13-9-11-27(40-29)12-10-14-34(38)41-32/h9-11,14-17,25,27-33,35,37H,3,12-13,18-23H2,1-2,4-8H3/b14-10+,16-15+/t25-,27-,28+,29-,30-,31?,32-,33+,35-/m0/s1
InChIKeyQJWHHEZLXVNIPS-HFQLWEGLSA-N
MW628.92 g/mol
LogP7.13
Rot. Bonds5

About (1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E)-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

(1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E)-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 (PubChem CID 59026996) has the molecular formula C36H56O7Si and a molecular weight of 628.92 g/mol. Its IUPAC name is (1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E)-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.

Molecular Properties

Compound Name(1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E)-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
PubChem CID59026996
Molecular FormulaC36H56O7Si
Molecular Weight628.92 g/mol
Exact Mass628.38
IUPAC Name(1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E)-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
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@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C36H56O7Si/c1-24-17-18-39-28(20-24)15-16-31(43-44(7,8)36(4,5)6)32-23-33-35(42-33)30(37)22-26(3)19-25(2)21-29-13-9-11-27(40-29)12-10-14-34(38)41-32/h9-11,14-17,25,27-33,35,37H,3,12-13,18-23H2,1-2,4-8H3/b14-10+,16-15+/t25-,27-,28+,29-,30-,31?,32-,33+,35-/m0/s1
InChIKeyQJWHHEZLXVNIPS-HFQLWEGLSA-N
XLogP7.13
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.92
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E)-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?
The IUPAC name of (1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E)-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 59026996) is (1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E)-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.
What is the SMILES notation for (1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E)-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?
The canonical SMILES for (1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E)-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 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@H]3O[C@H]3[C@@H](O)C1)O2.
What is the InChIKey of (1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E)-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?
The InChIKey is QJWHHEZLXVNIPS-HFQLWEGLSA-N. The full InChI is InChI=1S/C36H56O7Si/c1-24-17-18-39-28(20-24)15-16-31(43-44(7,8)36(4,5)6)32-23-33-35(42-33)30(37)22-26(3)19-25(2)21-29-13-9-11-27(40-29)12-10-14-34(38)41-32/h9-11,14-17,25,27-33,35,37H,3,12-13,18-23H2,1-2,4-8H3/b14-10+,16-15+/t25-,27-,28+,29-,30-,31?,32-,33+,35-/m0/s1.
What are the key properties of (1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E)-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?
(1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E)-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 has a molecular weight of 628.92 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E)-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 is sourced from PubChem (CID 59026996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).