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

C37H58O5Si — CID 89079712

IUPAC(1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](/C=C/[C@@H]3CC(C)=CCO3)O[Si](C)(C)C(C)(C)C)C/C=C/[C@@H](C)C1)O2
InChIInChI=1S/C37H58O5Si/c1-27-13-10-17-34(35(42-43(8,9)37(5,6)7)20-19-32-25-28(2)21-22-39-32)41-36(38)18-12-15-31-14-11-16-33(40-31)26-30(4)24-29(3)23-27/h10-14,18-21,27,30-35H,3,15-17,22-26H2,1-2,4-9H3/b13-10+,18-12-,20-19+/t27-,30+,31+,32-,33+,34+,35-/m1/s1
InChIKeyOWZMDDZRYJOLHS-VJALAQMZSA-N
MW610.95 g/mol
LogP9.20
Rot. Bonds5

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

(1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 89079712) has the molecular formula C37H58O5Si and a molecular weight of 610.95 g/mol. Its IUPAC name is (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID89079712
Molecular FormulaC37H58O5Si
Molecular Weight610.95 g/mol
Exact Mass610.41
IUPAC Name(1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](/C=C/[C@@H]3CC(C)=CCO3)O[Si](C)(C)C(C)(C)C)C/C=C/[C@@H](C)C1)O2
InChIInChI=1S/C37H58O5Si/c1-27-13-10-17-34(35(42-43(8,9)37(5,6)7)20-19-32-25-28(2)21-22-39-32)41-36(38)18-12-15-31-14-11-16-33(40-31)26-30(4)24-29(3)23-27/h10-14,18-21,27,30-35H,3,15-17,22-26H2,1-2,4-9H3/b13-10+,18-12-,20-19+/t27-,30+,31+,32-,33+,34+,35-/m1/s1
InChIKeyOWZMDDZRYJOLHS-VJALAQMZSA-N
XLogP9.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.95
LogP ≤ 59.20
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,3Z,7S,9E,11S,15S,17R)-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one with MolForge

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Related Compounds

(1R,3S,7S,8S,10S,12S,15Z,18R)-12-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-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 44369845
octyl (E)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate
CID 101185873
(2S)-2-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2,3-dihydropyran-6-one
CID 10926661
(1R,3S,7S,8R,10S,12S,15Z,18R)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 11468287
(2R)-2-[(E,1R,2S,4R)-2,4,6-trimethyl-1-trimethylsilyloxyoct-6-enyl]-2H-furan-5-one
CID 11954682
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-10-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 44606633
methyl (E)-5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]pent-2-enoate
CID 101383531
methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate
CID 102146553
ethyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-2-enoate
CID 134837965
ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate
CID 134940787
methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-cyclohexyl-3-methylpent-2-enoate
CID 134943935
[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate
CID 134952856

Frequently Asked Questions

What is the IUPAC name of (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 89079712) is (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](/C=C/[C@@H]3CC(C)=CCO3)O[Si](C)(C)C(C)(C)C)C/C=C/[C@@H](C)C1)O2.
What is the InChIKey of (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is OWZMDDZRYJOLHS-VJALAQMZSA-N. The full InChI is InChI=1S/C37H58O5Si/c1-27-13-10-17-34(35(42-43(8,9)37(5,6)7)20-19-32-25-28(2)21-22-39-32)41-36(38)18-12-15-31-14-11-16-33(40-31)26-30(4)24-29(3)23-27/h10-14,18-21,27,30-35H,3,15-17,22-26H2,1-2,4-9H3/b13-10+,18-12-,20-19+/t27-,30+,31+,32-,33+,34+,35-/m1/s1.
What are the key properties of (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 610.95 g/mol, XLogP of 9.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 89079712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).