2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate

C36H60O8Si — CID 10897579

IUPAC2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate
SMILESC=C/C=C\CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O)C[C@@H](CC(=C)COC(C)=O)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H60O8Si/c1-11-12-13-14-15-31-36(8,44-45(9,10)34(4,5)6)19-17-29-28(41-31)16-18-35(7)32(42-29)22-30-33(43-35)27(38)21-26(40-30)20-24(2)23-39-25(3)37/h11-13,26-33,38H,1-2,14-23H2,3-10H3/b13-12-/t26-,27+,28+,29-,30-,31-,32+,33+,35-,36+/m1/s1
InChIKeyYLSCIGPXNFRHDP-AOXLEHIISA-N
MW648.95 g/mol
LogP6.96
Rot. Bonds10

About 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate

2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate (PubChem CID 10897579) has the molecular formula C36H60O8Si and a molecular weight of 648.95 g/mol. Its IUPAC name is 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate.

Molecular Properties

Compound Name2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate
PubChem CID10897579
Molecular FormulaC36H60O8Si
Molecular Weight648.95 g/mol
Exact Mass648.41
IUPAC Name2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate
SMILESC=C/C=C\CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O)C[C@@H](CC(=C)COC(C)=O)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H60O8Si/c1-11-12-13-14-15-31-36(8,44-45(9,10)34(4,5)6)19-17-29-28(41-31)16-18-35(7)32(42-29)22-30-33(43-35)27(38)21-26(40-30)20-24(2)23-39-25(3)37/h11-13,26-33,38H,1-2,14-23H2,3-10H3/b13-12-/t26-,27+,28+,29-,30-,31-,32+,33+,35-,36+/m1/s1
InChIKeyYLSCIGPXNFRHDP-AOXLEHIISA-N
XLogP6.96
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.95
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate?
The IUPAC name of 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate (CID 10897579) is 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate.
What is the SMILES notation for 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate?
The canonical SMILES for 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate is C=C/C=C\CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O)C[C@@H](CC(=C)COC(C)=O)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@]1(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate?
The InChIKey is YLSCIGPXNFRHDP-AOXLEHIISA-N. The full InChI is InChI=1S/C36H60O8Si/c1-11-12-13-14-15-31-36(8,44-45(9,10)34(4,5)6)19-17-29-28(41-31)16-18-35(7)32(42-29)22-30-33(43-35)27(38)21-26(40-30)20-24(2)23-39-25(3)37/h11-13,26-33,38H,1-2,14-23H2,3-10H3/b13-12-/t26-,27+,28+,29-,30-,31-,32+,33+,35-,36+/m1/s1.
What are the key properties of 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate?
2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate has a molecular weight of 648.95 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate is sourced from PubChem (CID 10897579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).