[(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;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

C52H92O12Si2 — CID 161016893

IUPAC[(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;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
SMILESC=CC[C@@H]1C/C(=C\C(=O)OC)C(=O)[C@](C)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1.C=CC[C@@H]1C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@](OC)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C30H54O7Si.C22H38O5Si/c1-12-14-15-16-17-19-25(31)36-27-23(21-26(32)33-8)20-24(18-13-2)37-30(27,34-9)29(6,7)22-35-38(10,11)28(3,4)5;1-11-12-17-13-16(14-18(23)25-8)19(24)22(7,27-17)21(5,6)15-26-28(9,10)20(2,3)4/h13,21,24,27H,2,12,14-20,22H2,1,3-11H3;11,14,17H,1,12-13,15H2,2-10H3/b23-21+;16-14+/t24-,27+,30-;17-,22-/m11/s1
InChIKeyTXVNQSXXAYAKMW-BEALEALLSA-N
MW965.47 g/mol
LogP11.94
Rot. Bonds22

About [(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;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

[(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;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 (PubChem CID 161016893) has the molecular formula C52H92O12Si2 and a molecular weight of 965.47 g/mol. Its IUPAC name is [(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;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.

Molecular Properties

Compound Name[(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;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
PubChem CID161016893
Molecular FormulaC52H92O12Si2
Molecular Weight965.47 g/mol
Exact Mass964.61
IUPAC Name[(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;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
SMILESC=CC[C@@H]1C/C(=C\C(=O)OC)C(=O)[C@](C)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1.C=CC[C@@H]1C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@](OC)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C30H54O7Si.C22H38O5Si/c1-12-14-15-16-17-19-25(31)36-27-23(21-26(32)33-8)20-24(18-13-2)37-30(27,34-9)29(6,7)22-35-38(10,11)28(3,4)5;1-11-12-17-13-16(14-18(23)25-8)19(24)22(7,27-17)21(5,6)15-26-28(9,10)20(2,3)4/h13,21,24,27H,2,12,14-20,22H2,1,3-11H3;11,14,17H,1,12-13,15H2,2-10H3/b23-21+;16-14+/t24-,27+,30-;17-,22-/m11/s1
InChIKeyTXVNQSXXAYAKMW-BEALEALLSA-N
XLogP11.94
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.47
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate;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 with MolForge

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Related Compounds

[(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
CID 58932795
CID 58932795
[(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate
CID 91095615
[(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate
CID 90940695
[(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 57327162
[(2S,3S,4E,6S)-6-[(2R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 58932826
[(2S,3S,4E)-6-[(2R,3R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 89316812
[(2S,3S)-4-(2-methoxy-2-oxoethylidene)-2-methyl-2-(2-methyl-1-oxopropan-2-yl)-6-prop-2-enyloxan-3-yl] propanoate
CID 90928032
CID 59116808
CID 59116808
[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 173495063
CID 160973660
CID 160973660
tert-butyl-dimethyl-[2-methyl-2-[(2S)-2-prop-2-enyl-3,4-dihydro-2H-pyran-6-yl]propoxy]silane;(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-prop-2-enyloxan-3-ol;(6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-prop-2-enyloxan-3-ol
CID 160576969

Frequently Asked Questions

What is the IUPAC name of [(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;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?
The IUPAC name of [(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;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 161016893) is [(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;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.
What is the SMILES notation for [(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;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?
The canonical SMILES for [(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;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 is C=CC[C@@H]1C/C(=C\C(=O)OC)C(=O)[C@](C)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1.C=CC[C@@H]1C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@](OC)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(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;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?
The InChIKey is TXVNQSXXAYAKMW-BEALEALLSA-N. The full InChI is InChI=1S/C30H54O7Si.C22H38O5Si/c1-12-14-15-16-17-19-25(31)36-27-23(21-26(32)33-8)20-24(18-13-2)37-30(27,34-9)29(6,7)22-35-38(10,11)28(3,4)5;1-11-12-17-13-16(14-18(23)25-8)19(24)22(7,27-17)21(5,6)15-26-28(9,10)20(2,3)4/h13,21,24,27H,2,12,14-20,22H2,1,3-11H3;11,14,17H,1,12-13,15H2,2-10H3/b23-21+;16-14+/t24-,27+,30-;17-,22-/m11/s1.
What are the key properties of [(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;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?
[(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;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 has a molecular weight of 965.47 g/mol, XLogP of 11.94, 22 rotatable bonds, 0 hydrogen bond donors, and 12 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]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate;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 is sourced from PubChem (CID 161016893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).