(2R)-2-[(1E,3E,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhepta-1,3-dienyl]-2,3-dihydropyran-6-one

C25H46O4Si2 — CID 102050112

IUPAC(2R)-2-[(1E,3E,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhepta-1,3-dienyl]-2,3-dihydropyran-6-one
SMILESCC(/C=C/[C@H]1CC=CC(=O)O1)=C\C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O4Si2/c1-20(15-17-21-13-12-14-23(26)28-21)16-18-22(29-31(10,11)25(5,6)7)19-27-30(8,9)24(2,3)4/h12,14-17,21-22H,13,18-19H2,1-11H3/b17-15+,20-16+/t21-,22-/m1/s1
InChIKeyNESIXJARZVDLIE-SPOWWAHLSA-N
MW466.81 g/mol
LogP7.16
Rot. Bonds9

About (2R)-2-[(1E,3E,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhepta-1,3-dienyl]-2,3-dihydropyran-6-one

(2R)-2-[(1E,3E,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhepta-1,3-dienyl]-2,3-dihydropyran-6-one (PubChem CID 102050112) has the molecular formula C25H46O4Si2 and a molecular weight of 466.81 g/mol. Its IUPAC name is (2R)-2-[(1E,3E,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhepta-1,3-dienyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1E,3E,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhepta-1,3-dienyl]-2,3-dihydropyran-6-one
PubChem CID102050112
Molecular FormulaC25H46O4Si2
Molecular Weight466.81 g/mol
Exact Mass466.29
IUPAC Name(2R)-2-[(1E,3E,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhepta-1,3-dienyl]-2,3-dihydropyran-6-one
SMILESCC(/C=C/[C@H]1CC=CC(=O)O1)=C\C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O4Si2/c1-20(15-17-21-13-12-14-23(26)28-21)16-18-22(29-31(10,11)25(5,6)7)19-27-30(8,9)24(2,3)4/h12,14-17,21-22H,13,18-19H2,1-11H3/b17-15+,20-16+/t21-,22-/m1/s1
InChIKeyNESIXJARZVDLIE-SPOWWAHLSA-N
XLogP7.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.81
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-oxodeca-2,4,8-trienoate
CID 11186803
[(2Z,4E,8Z)-1-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-6-yl] acetate
CID 134946270
tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
CID 11824407
ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate
CID 15934809
ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate
CID 15934810
(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one
CID 10220446
diethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 10838660
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3-dihydropyran-6-one
CID 10955748
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 10974685
ethyl (E)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-3-yl]prop-2-enoate
CID 11244662
ethyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
CID 11619467
ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate
CID 11825882

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1E,3E,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhepta-1,3-dienyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1E,3E,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhepta-1,3-dienyl]-2,3-dihydropyran-6-one (CID 102050112) is (2R)-2-[(1E,3E,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhepta-1,3-dienyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1E,3E,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhepta-1,3-dienyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1E,3E,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhepta-1,3-dienyl]-2,3-dihydropyran-6-one is CC(/C=C/[C@H]1CC=CC(=O)O1)=C\C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R)-2-[(1E,3E,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhepta-1,3-dienyl]-2,3-dihydropyran-6-one?
The InChIKey is NESIXJARZVDLIE-SPOWWAHLSA-N. The full InChI is InChI=1S/C25H46O4Si2/c1-20(15-17-21-13-12-14-23(26)28-21)16-18-22(29-31(10,11)25(5,6)7)19-27-30(8,9)24(2,3)4/h12,14-17,21-22H,13,18-19H2,1-11H3/b17-15+,20-16+/t21-,22-/m1/s1.
What are the key properties of (2R)-2-[(1E,3E,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhepta-1,3-dienyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1E,3E,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhepta-1,3-dienyl]-2,3-dihydropyran-6-one has a molecular weight of 466.81 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,3E,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhepta-1,3-dienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 102050112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).