(1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(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-5-one

C37H60O6Si — CID 90712402

IUPAC(1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(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-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CCCC(=O)O[C@H]([C@H](C=C[C@@H]3CC(C)=CCO3)OC)CC=C[C@@H](O[Si](C)(C)C(C)(C)C)C1)O2
InChIInChI=1S/C37H60O6Si/c1-27-21-22-40-31(24-27)19-20-34(39-7)35-17-11-16-33(43-44(8,9)37(4,5)6)26-29(3)23-28(2)25-32-15-10-13-30(41-32)14-12-18-36(38)42-35/h10-11,13,16,19-21,28,30-35H,3,12,14-15,17-18,22-26H2,1-2,4-9H3/t28-,30-,31+,32-,33+,34-,35-/m0/s1
InChIKeyVKFFWWFYHYGNKG-YFFVWYOOSA-N
MW628.97 g/mol
LogP8.80
Rot. Bonds6

About (1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(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-5-one

(1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(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-5-one (PubChem CID 90712402) has the molecular formula C37H60O6Si and a molecular weight of 628.97 g/mol. Its IUPAC name is (1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(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-5-one.

Molecular Properties

Compound Name(1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(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-5-one
PubChem CID90712402
Molecular FormulaC37H60O6Si
Molecular Weight628.97 g/mol
Exact Mass628.42
IUPAC Name(1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(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-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CCCC(=O)O[C@H]([C@H](C=C[C@@H]3CC(C)=CCO3)OC)CC=C[C@@H](O[Si](C)(C)C(C)(C)C)C1)O2
InChIInChI=1S/C37H60O6Si/c1-27-21-22-40-31(24-27)19-20-34(39-7)35-17-11-16-33(43-44(8,9)37(4,5)6)26-29(3)23-28(2)25-32-15-10-13-30(41-32)14-12-18-36(38)42-35/h10-11,13,16,19-21,28,30-35H,3,12,14-15,17-18,22-26H2,1-2,4-9H3/t28-,30-,31+,32-,33+,34-,35-/m0/s1
InChIKeyVKFFWWFYHYGNKG-YFFVWYOOSA-N
XLogP8.80
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.97
LogP ≤ 58.80
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'}

Analyze (1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(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-5-one with MolForge

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Related Compounds

[1-Fluorobutyl(dimethyl)silyl] 4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienoate
CID 173116703
prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 11468249
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(4S,6S)-4-methyl-6-((4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis((triethylsilyl)oxy)nonadeca-6,10,14,18-tetraen-1-yl)tetrahydro-2H-pyran-2-one
CID 102497065
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841388
[(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 134867137
(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134918823
(1R,7S,9E,11S,15R,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-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yne-5,13-dione
CID 134918971
[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 135009086
[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate
CID 164674453
(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,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-5-one
CID 59026974

Frequently Asked Questions

What is the IUPAC name of (1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(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-5-one?
The IUPAC name of (1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(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-5-one (CID 90712402) is (1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(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-5-one.
What is the SMILES notation for (1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(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-5-one?
The canonical SMILES for (1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(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-5-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CCCC(=O)O[C@H]([C@H](C=C[C@@H]3CC(C)=CCO3)OC)CC=C[C@@H](O[Si](C)(C)C(C)(C)C)C1)O2.
What is the InChIKey of (1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(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-5-one?
The InChIKey is VKFFWWFYHYGNKG-YFFVWYOOSA-N. The full InChI is InChI=1S/C37H60O6Si/c1-27-21-22-40-31(24-27)19-20-34(39-7)35-17-11-16-33(43-44(8,9)37(4,5)6)26-29(3)23-28(2)25-32-15-10-13-30(41-32)14-12-18-36(38)42-35/h10-11,13,16,19-21,28,30-35H,3,12,14-15,17-18,22-26H2,1-2,4-9H3/t28-,30-,31+,32-,33+,34-,35-/m0/s1.
What are the key properties of (1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(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-5-one?
(1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(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-5-one has a molecular weight of 628.97 g/mol, XLogP of 8.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(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-5-one is sourced from PubChem (CID 90712402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).