[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene

C38H72O8Si — CID 158469901

IUPAC[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene
SMILESC.C=CC.C=CC[C@@H]1C/C(=C\C(=O)OC)[C@H](OC(=O)CC)[C@](C)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1.CCCCCCCC(=O)OC
InChIInChI=1S/C25H44O6Si.C9H18O2.C3H6.CH4/c1-12-14-19-15-18(16-21(27)28-9)22(30-20(26)13-2)25(8,31-19)24(6,7)17-29-32(10,11)23(3,4)5;1-3-4-5-6-7-8-9(10)11-2;1-3-2;/h12,16,19,22H,1,13-15,17H2,2-11H3;3-8H2,1-2H3;3H,1H2,2H3;1H4/b18-16+;;;/t19-,22+,25-;;;/m1.../s1
InChIKeyHGFMDRQLULNHHX-VIAXYKDWSA-N
MW685.07 g/mol
LogP9.93
Rot. Bonds15

About [(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene

[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene (PubChem CID 158469901) has the molecular formula C38H72O8Si and a molecular weight of 685.07 g/mol. Its IUPAC name is [(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene.

Molecular Properties

Compound Name[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene
PubChem CID158469901
Molecular FormulaC38H72O8Si
Molecular Weight685.07 g/mol
Exact Mass684.50
IUPAC Name[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene
SMILESC.C=CC.C=CC[C@@H]1C/C(=C\C(=O)OC)[C@H](OC(=O)CC)[C@](C)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1.CCCCCCCC(=O)OC
InChIInChI=1S/C25H44O6Si.C9H18O2.C3H6.CH4/c1-12-14-19-15-18(16-21(27)28-9)22(30-20(26)13-2)25(8,31-19)24(6,7)17-29-32(10,11)23(3,4)5;1-3-4-5-6-7-8-9(10)11-2;1-3-2;/h12,16,19,22H,1,13-15,17H2,2-11H3;3-8H2,1-2H3;3H,1H2,2H3;1H4/b18-16+;;;/t19-,22+,25-;;;/m1.../s1
InChIKeyHGFMDRQLULNHHX-VIAXYKDWSA-N
XLogP9.93
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.07
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene with MolForge

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Related Compounds

[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 11387342
ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate
CID 132599577
ethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate
CID 138969011
[(2S,3S,4E,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-4-(2-methoxy-2-oxoethylidene)-2-methyloxan-3-yl] propanoate
CID 57931507
[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 57931508
[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate
CID 57931520
[(2S,3S,4E,6R)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate
CID 59116811
[(2S,3S,4Z,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 59566092
methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
CID 59566124
[(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate
CID 59566128
[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 91061965
[(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 91145718

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene?
The IUPAC name of [(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene (CID 158469901) is [(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene.
What is the SMILES notation for [(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene?
The canonical SMILES for [(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene is C.C=CC.C=CC[C@@H]1C/C(=C\C(=O)OC)[C@H](OC(=O)CC)[C@](C)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1.CCCCCCCC(=O)OC.
What is the InChIKey of [(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene?
The InChIKey is HGFMDRQLULNHHX-VIAXYKDWSA-N. The full InChI is InChI=1S/C25H44O6Si.C9H18O2.C3H6.CH4/c1-12-14-19-15-18(16-21(27)28-9)22(30-20(26)13-2)25(8,31-19)24(6,7)17-29-32(10,11)23(3,4)5;1-3-4-5-6-7-8-9(10)11-2;1-3-2;/h12,16,19,22H,1,13-15,17H2,2-11H3;3-8H2,1-2H3;3H,1H2,2H3;1H4/b18-16+;;;/t19-,22+,25-;;;/m1.../s1.
What are the key properties of [(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene?
[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene has a molecular weight of 685.07 g/mol, XLogP of 9.93, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene is sourced from PubChem (CID 158469901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).