(1R,3S,7S,8S,10S,12S,18R)-12-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-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

C36H56O9Si — CID 91100722

IUPAC(1R,3S,7S,8S,10S,12S,18R)-12-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-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](CC=CC(=O)O[C@H]([C@H](C=C[C@@H]3CC(C)=CC(OO)O3)O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C36H56O9Si/c1-23-17-24(2)20-29(37)35-32(43-35)22-31(42-33(38)14-10-12-26-11-9-13-27(18-23)40-26)30(45-46(7,8)36(4,5)6)16-15-28-19-25(3)21-34(41-28)44-39/h9-11,14-16,21,23,26-32,34-35,37,39H,2,12-13,17-20,22H2,1,3-8H3/t23-,26-,27-,28+,29-,30-,31-,32-,34?,35-/m0/s1
InChIKeyVHUIKDSRCHHFAU-KAPYZRPRSA-N
MW660.92 g/mol
LogP6.95
Rot. Bonds6

About (1R,3S,7S,8S,10S,12S,18R)-12-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-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,10S,12S,18R)-12-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-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 91100722) has the molecular formula C36H56O9Si and a molecular weight of 660.92 g/mol. Its IUPAC name is (1R,3S,7S,8S,10S,12S,18R)-12-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-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,10S,12S,18R)-12-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-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 CID91100722
Molecular FormulaC36H56O9Si
Molecular Weight660.92 g/mol
Exact Mass660.37
IUPAC Name(1R,3S,7S,8S,10S,12S,18R)-12-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-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](CC=CC(=O)O[C@H]([C@H](C=C[C@@H]3CC(C)=CC(OO)O3)O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C36H56O9Si/c1-23-17-24(2)20-29(37)35-32(43-35)22-31(42-33(38)14-10-12-26-11-9-13-27(18-23)40-26)30(45-46(7,8)36(4,5)6)16-15-28-19-25(3)21-34(41-28)44-39/h9-11,14-16,21,23,26-32,34-35,37,39H,2,12-13,17-20,22H2,1,3-8H3/t23-,26-,27-,28+,29-,30-,31-,32-,34?,35-/m0/s1
InChIKeyVHUIKDSRCHHFAU-KAPYZRPRSA-N
XLogP6.95
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.92
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,3S,7S,8S,10S,12S,18R)-12-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,8S,10S,12S,18R)-12-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-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,10S,12S,18R)-12-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-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 91100722) is (1R,3S,7S,8S,10S,12S,18R)-12-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-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,10S,12S,18R)-12-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-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,10S,12S,18R)-12-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-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](CC=CC(=O)O[C@H]([C@H](C=C[C@@H]3CC(C)=CC(OO)O3)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,10S,12S,18R)-12-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-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 VHUIKDSRCHHFAU-KAPYZRPRSA-N. The full InChI is InChI=1S/C36H56O9Si/c1-23-17-24(2)20-29(37)35-32(43-35)22-31(42-33(38)14-10-12-26-11-9-13-27(18-23)40-26)30(45-46(7,8)36(4,5)6)16-15-28-19-25(3)21-34(41-28)44-39/h9-11,14-16,21,23,26-32,34-35,37,39H,2,12-13,17-20,22H2,1,3-8H3/t23-,26-,27-,28+,29-,30-,31-,32-,34?,35-/m0/s1.
What are the key properties of (1R,3S,7S,8S,10S,12S,18R)-12-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-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,10S,12S,18R)-12-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-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 660.92 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,8S,10S,12S,18R)-12-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-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 91100722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).