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

C26H46O6Si — CID 11397530

IUPACmethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-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)C(C)=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O6Si/c1-18(25(28)30-8)14-15-23(32-33(9,10)26(4,5)6)16-21-12-11-13-22(31-21)17-24(29-7)19(2)20(3)27/h11-12,14,19,21-24H,13,15-17H2,1-10H3/b18-14+/t19-,21-,22-,23-,24-/m0/s1
InChIKeyMLVZESUXAHRFDZ-QTDQUAHTSA-N
MW482.73 g/mol
LogP5.62
Rot. Bonds12

About methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-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,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate (PubChem CID 11397530) has the molecular formula C26H46O6Si and a molecular weight of 482.73 g/mol. Its IUPAC name is methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-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,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate
PubChem CID11397530
Molecular FormulaC26H46O6Si
Molecular Weight482.73 g/mol
Exact Mass482.31
IUPAC Namemethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-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)C(C)=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O6Si/c1-18(25(28)30-8)14-15-23(32-33(9,10)26(4,5)6)16-21-12-11-13-22(31-21)17-24(29-7)19(2)20(3)27/h11-12,14,19,21-24H,13,15-17H2,1-10H3/b18-14+/t19-,21-,22-,23-,24-/m0/s1
InChIKeyMLVZESUXAHRFDZ-QTDQUAHTSA-N
XLogP5.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.73
LogP ≤ 55.62
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11245607
methyl (2E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11280117
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione
CID 15602517
ethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 56590591
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 101187369
methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate
CID 102146558
ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate
CID 132992371
(6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione
CID 134839306
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841388
(3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
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CID 134855617

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-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,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate (CID 11397530) is methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-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,3R)-2-methoxy-3-methyl-4-oxopentyl]-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,3R)-2-methoxy-3-methyl-4-oxopentyl]-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)C(C)=O)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,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate?
The InChIKey is MLVZESUXAHRFDZ-QTDQUAHTSA-N. The full InChI is InChI=1S/C26H46O6Si/c1-18(25(28)30-8)14-15-23(32-33(9,10)26(4,5)6)16-21-12-11-13-22(31-21)17-24(29-7)19(2)20(3)27/h11-12,14,19,21-24H,13,15-17H2,1-10H3/b18-14+/t19-,21-,22-,23-,24-/m0/s1.
What are the key properties of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-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,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate has a molecular weight of 482.73 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 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,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate is sourced from PubChem (CID 11397530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).