(3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal

C34H60O6Si2 — CID 11664487

IUPAC(3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal
SMILESCC1=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C/C=C/C[C@@H]([C@@H](C)CC=O)OC(=O)\C(C)=C\1
InChIInChI=1S/C34H60O6Si2/c1-23-21-25(3)29(40-42(13,14)34(8,9)10)31-30(38-31)28(39-41(11,12)33(5,6)7)18-16-15-17-27(24(2)19-20-35)37-32(36)26(4)22-23/h15-16,20-22,24-25,27-31H,17-19H2,1-14H3/b16-15+,23-21+,26-22+/t24-,25+,27-,28+,29-,30-,31-/m0/s1
InChIKeyDZARBOGULQTKAY-ZBCHFJHNSA-N
MW621.02 g/mol
LogP8.55
Rot. Bonds7

About (3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal

(3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal (PubChem CID 11664487) has the molecular formula C34H60O6Si2 and a molecular weight of 621.02 g/mol. Its IUPAC name is (3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal.

Molecular Properties

Compound Name(3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal
PubChem CID11664487
Molecular FormulaC34H60O6Si2
Molecular Weight621.02 g/mol
Exact Mass620.39
IUPAC Name(3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal
SMILESCC1=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C/C=C/C[C@@H]([C@@H](C)CC=O)OC(=O)\C(C)=C\1
InChIInChI=1S/C34H60O6Si2/c1-23-21-25(3)29(40-42(13,14)34(8,9)10)31-30(38-31)28(39-41(11,12)33(5,6)7)18-16-15-17-27(24(2)19-20-35)37-32(36)26(4)22-23/h15-16,20-22,24-25,27-31H,17-19H2,1-14H3/b16-15+,23-21+,26-22+/t24-,25+,27-,28+,29-,30-,31-/m0/s1
InChIKeyDZARBOGULQTKAY-ZBCHFJHNSA-N
XLogP8.55
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.02
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal?
The IUPAC name of (3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal (CID 11664487) is (3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal.
What is the SMILES notation for (3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal?
The canonical SMILES for (3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal is CC1=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C/C=C/C[C@@H]([C@@H](C)CC=O)OC(=O)\C(C)=C\1.
What is the InChIKey of (3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal?
The InChIKey is DZARBOGULQTKAY-ZBCHFJHNSA-N. The full InChI is InChI=1S/C34H60O6Si2/c1-23-21-25(3)29(40-42(13,14)34(8,9)10)31-30(38-31)28(39-41(11,12)33(5,6)7)18-16-15-17-27(24(2)19-20-35)37-32(36)26(4)22-23/h15-16,20-22,24-25,27-31H,17-19H2,1-14H3/b16-15+,23-21+,26-22+/t24-,25+,27-,28+,29-,30-,31-/m0/s1.
What are the key properties of (3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal?
(3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal has a molecular weight of 621.02 g/mol, XLogP of 8.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal is sourced from PubChem (CID 11664487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).