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

C36H56O5Si — CID 173494752

IUPAC(1R,7S,9E,15S,17R)-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CC/C=C/C[C@@H]([C@H](/C=C/[C@@H]2CC(C)=CCO2)O[Si](C)(C)C(C)(C)C)OC(=O)C=CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C36H56O5Si/c1-27-14-10-9-11-18-33(40-35(37)19-13-16-30-15-12-17-32(39-30)26-29(3)24-27)34(41-42(7,8)36(4,5)6)21-20-31-25-28(2)22-23-38-31/h9,11-13,15,19-22,29-34H,1,10,14,16-18,23-26H2,2-8H3/b11-9+,19-13?,21-20+/t29-,30-,31+,32-,33-,34-/m0/s1
InChIKeyOXKUORYEJUDIOT-FORNIZQASA-N
MW596.93 g/mol
LogP8.95
Rot. Bonds5

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

(1R,7S,9E,15S,17R)-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 173494752) has the molecular formula C36H56O5Si and a molecular weight of 596.93 g/mol. Its IUPAC name is (1R,7S,9E,15S,17R)-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(1R,7S,9E,15S,17R)-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID173494752
Molecular FormulaC36H56O5Si
Molecular Weight596.93 g/mol
Exact Mass596.39
IUPAC Name(1R,7S,9E,15S,17R)-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CC/C=C/C[C@@H]([C@H](/C=C/[C@@H]2CC(C)=CCO2)O[Si](C)(C)C(C)(C)C)OC(=O)C=CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C36H56O5Si/c1-27-14-10-9-11-18-33(40-35(37)19-13-16-30-15-12-17-32(39-30)26-29(3)24-27)34(41-42(7,8)36(4,5)6)21-20-31-25-28(2)22-23-38-31/h9,11-13,15,19-22,29-34H,1,10,14,16-18,23-26H2,2-8H3/b11-9+,19-13?,21-20+/t29-,30-,31+,32-,33-,34-/m0/s1
InChIKeyOXKUORYEJUDIOT-FORNIZQASA-N
XLogP8.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.93
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,7S,9E,15S,17R)-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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,7S,9E,15S,17R)-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (1R,7S,9E,15S,17R)-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 173494752) is (1R,7S,9E,15S,17R)-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (1R,7S,9E,15S,17R)-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (1R,7S,9E,15S,17R)-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1CC/C=C/C[C@@H]([C@H](/C=C/[C@@H]2CC(C)=CCO2)O[Si](C)(C)C(C)(C)C)OC(=O)C=CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2.
What is the InChIKey of (1R,7S,9E,15S,17R)-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is OXKUORYEJUDIOT-FORNIZQASA-N. The full InChI is InChI=1S/C36H56O5Si/c1-27-14-10-9-11-18-33(40-35(37)19-13-16-30-15-12-17-32(39-30)26-29(3)24-27)34(41-42(7,8)36(4,5)6)21-20-31-25-28(2)22-23-38-31/h9,11-13,15,19-22,29-34H,1,10,14,16-18,23-26H2,2-8H3/b11-9+,19-13?,21-20+/t29-,30-,31+,32-,33-,34-/m0/s1.
What are the key properties of (1R,7S,9E,15S,17R)-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(1R,7S,9E,15S,17R)-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 596.93 g/mol, XLogP of 8.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,9E,15S,17R)-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 173494752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).