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

C43H70O5Si2 — CID 59027053

IUPAC(1R,7R,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C1CC(O[Si](C)(C)C(C)(C)C)/C=C/C[C@@H]([C@H](/C=C/[C@@H]2CC(C)=CCO2)O[Si](C)(C)C(C)(C)C)CC(=O)C#CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C43H70O5Si2/c1-32-25-26-45-38(28-32)23-24-41(48-50(12,13)43(7,8)9)35-17-14-22-40(47-49(10,11)42(4,5)6)30-34(3)27-33(2)29-39-21-16-20-37(46-39)19-15-18-36(44)31-35/h14,16,20,22-25,33,35,37-41H,3,17,19,21,26-31H2,1-2,4-13H3/b22-14+,24-23+/t33-,35+,37+,38+,39-,40?,41-/m0/s1
InChIKeyMNZAJGZQOJQROF-LGJCVBFSSA-N
MW723.20 g/mol
LogP11.06
Rot. Bonds7

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

(1R,7R,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (PubChem CID 59027053) has the molecular formula C43H70O5Si2 and a molecular weight of 723.20 g/mol. Its IUPAC name is (1R,7R,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.

Molecular Properties

Compound Name(1R,7R,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
PubChem CID59027053
Molecular FormulaC43H70O5Si2
Molecular Weight723.20 g/mol
Exact Mass722.48
IUPAC Name(1R,7R,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C1CC(O[Si](C)(C)C(C)(C)C)/C=C/C[C@@H]([C@H](/C=C/[C@@H]2CC(C)=CCO2)O[Si](C)(C)C(C)(C)C)CC(=O)C#CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C43H70O5Si2/c1-32-25-26-45-38(28-32)23-24-41(48-50(12,13)43(7,8)9)35-17-14-22-40(47-49(10,11)42(4,5)6)30-34(3)27-33(2)29-39-21-16-20-37(46-39)19-15-18-36(44)31-35/h14,16,20,22-25,33,35,37-41H,3,17,19,21,26-31H2,1-2,4-13H3/b22-14+,24-23+/t33-,35+,37+,38+,39-,40?,41-/m0/s1
InChIKeyMNZAJGZQOJQROF-LGJCVBFSSA-N
XLogP11.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.20
LogP ≤ 511.06
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'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7R,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The IUPAC name of (1R,7R,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (CID 59027053) is (1R,7R,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.
What is the SMILES notation for (1R,7R,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The canonical SMILES for (1R,7R,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is C=C1CC(O[Si](C)(C)C(C)(C)C)/C=C/C[C@@H]([C@H](/C=C/[C@@H]2CC(C)=CCO2)O[Si](C)(C)C(C)(C)C)CC(=O)C#CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2.
What is the InChIKey of (1R,7R,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The InChIKey is MNZAJGZQOJQROF-LGJCVBFSSA-N. The full InChI is InChI=1S/C43H70O5Si2/c1-32-25-26-45-38(28-32)23-24-41(48-50(12,13)43(7,8)9)35-17-14-22-40(47-49(10,11)42(4,5)6)30-34(3)27-33(2)29-39-21-16-20-37(46-39)19-15-18-36(44)31-35/h14,16,20,22-25,33,35,37-41H,3,17,19,21,26-31H2,1-2,4-13H3/b22-14+,24-23+/t33-,35+,37+,38+,39-,40?,41-/m0/s1.
What are the key properties of (1R,7R,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
(1R,7R,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one has a molecular weight of 723.20 g/mol, XLogP of 11.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is sourced from PubChem (CID 59027053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).