methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate

C25H46O6Si — CID 10885188

IUPACmethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate
SMILESCOC(=O)/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](C[C@H](OC)[C@@H](C)CO)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O6Si/c1-18(24(27)29-7)13-14-22(31-32(8,9)25(3,4)5)15-20-11-10-12-21(30-20)16-23(28-6)19(2)17-26/h10-11,13,19-23,26H,12,14-17H2,1-9H3/b18-13+/t19-,20-,21-,22-,23-/m0/s1
InChIKeyCVQGSQACDGOOOH-YXMGWVHESA-N
MW470.72 g/mol
LogP5.02
Rot. Bonds12

About methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate

methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate (PubChem CID 10885188) has the molecular formula C25H46O6Si and a molecular weight of 470.72 g/mol. Its IUPAC name is methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate
PubChem CID10885188
Molecular FormulaC25H46O6Si
Molecular Weight470.72 g/mol
Exact Mass470.31
IUPAC Namemethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate
SMILESCOC(=O)/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](C[C@H](OC)[C@@H](C)CO)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O6Si/c1-18(24(27)29-7)13-14-22(31-32(8,9)25(3,4)5)15-20-11-10-12-21(30-20)16-23(28-6)19(2)17-26/h10-11,13,19-23,26H,12,14-17H2,1-9H3/b18-13+/t19-,20-,21-,22-,23-/m0/s1
InChIKeyCVQGSQACDGOOOH-YXMGWVHESA-N
XLogP5.02
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate with MolForge

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Related Compounds

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(2R,3R)-3-ethyl-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-5-methyl-2,3-dihydropyran-6-one
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(2R,3R)-3-ethyl-2-[(E,2S,3R,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one
CID 129711945
methyl (2E,5R,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 11337693
methyl (2E,5S,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
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Frequently Asked Questions

What is the IUPAC name of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate?
The IUPAC name of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate (CID 10885188) is methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate.
What is the SMILES notation for methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate?
The canonical SMILES for methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate is COC(=O)/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](C[C@H](OC)[C@@H](C)CO)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate?
The InChIKey is CVQGSQACDGOOOH-YXMGWVHESA-N. The full InChI is InChI=1S/C25H46O6Si/c1-18(24(27)29-7)13-14-22(31-32(8,9)25(3,4)5)15-20-11-10-12-21(30-20)16-23(28-6)19(2)17-26/h10-11,13,19-23,26H,12,14-17H2,1-9H3/b18-13+/t19-,20-,21-,22-,23-/m0/s1.
What are the key properties of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate?
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate has a molecular weight of 470.72 g/mol, XLogP of 5.02, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate is sourced from PubChem (CID 10885188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).