11-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

C42H68O6Si2 — CID 90911112

IUPAC11-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C1CCCC2CC=CC(CC#CC(=O)OC(CC(C=CC3CC(C)=CCO3)O[Si](C)(C)C(C)(C)C)CC=CC(O[Si](C)(C)C(C)(C)C)C1)O2
InChIInChI=1S/C42H68O6Si2/c1-32-17-13-18-34-19-14-20-35(45-34)21-16-24-40(43)46-37(22-15-23-38(30-32)47-49(9,10)41(3,4)5)31-39(48-50(11,12)42(6,7)8)26-25-36-29-33(2)27-28-44-36/h14-15,20,23,25-27,34-39H,1,13,17-19,21-22,28-31H2,2-12H3
InChIKeyNBWLZCPQFXUDBW-UHFFFAOYSA-N
MW725.17 g/mol
LogP10.54
Rot. Bonds8

About 11-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

11-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (PubChem CID 90911112) has the molecular formula C42H68O6Si2 and a molecular weight of 725.17 g/mol. Its IUPAC name is 11-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.

Molecular Properties

Compound Name11-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
PubChem CID90911112
Molecular FormulaC42H68O6Si2
Molecular Weight725.17 g/mol
Exact Mass724.46
IUPAC Name11-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C1CCCC2CC=CC(CC#CC(=O)OC(CC(C=CC3CC(C)=CCO3)O[Si](C)(C)C(C)(C)C)CC=CC(O[Si](C)(C)C(C)(C)C)C1)O2
InChIInChI=1S/C42H68O6Si2/c1-32-17-13-18-34-19-14-20-35(45-34)21-16-24-40(43)46-37(22-15-23-38(30-32)47-49(9,10)41(3,4)5)31-39(48-50(11,12)42(6,7)8)26-25-36-29-33(2)27-28-44-36/h14-15,20,23,25-27,34-39H,1,13,17-19,21-22,28-31H2,2-12H3
InChIKeyNBWLZCPQFXUDBW-UHFFFAOYSA-N
XLogP10.54
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.17
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate
CID 134977625
(1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 12185930
[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate
CID 57016053
(1R,3Z,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59026902
4-[(2R,3S,6R)-2-[(7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59026928
(1R,7S,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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-9,19-dien-3-yn-5-one
CID 59026936
(1R,3Z,7S,9E,11S,17R,18S)-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]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59026993
(1R,7S,9E,17R,18S)-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]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59027065
(1R,7S,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-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-9,19-dien-3-yn-5-one
CID 59027076
(1R,7S,9E,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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-9,19-dien-3-yn-5-one
CID 59280801
(1R,7S,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-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59280822
(3Z,9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 68707834

Frequently Asked Questions

What is the IUPAC name of 11-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The IUPAC name of 11-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (CID 90911112) is 11-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.
What is the SMILES notation for 11-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The canonical SMILES for 11-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is C=C1CCCC2CC=CC(CC#CC(=O)OC(CC(C=CC3CC(C)=CCO3)O[Si](C)(C)C(C)(C)C)CC=CC(O[Si](C)(C)C(C)(C)C)C1)O2.
What is the InChIKey of 11-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The InChIKey is NBWLZCPQFXUDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68O6Si2/c1-32-17-13-18-34-19-14-20-35(45-34)21-16-24-40(43)46-37(22-15-23-38(30-32)47-49(9,10)41(3,4)5)31-39(48-50(11,12)42(6,7)8)26-25-36-29-33(2)27-28-44-36/h14-15,20,23,25-27,34-39H,1,13,17-19,21-22,28-31H2,2-12H3.
What are the key properties of 11-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
11-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one has a molecular weight of 725.17 g/mol, XLogP of 10.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is sourced from PubChem (CID 90911112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).