(E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one

C27H40O6 — CID 10671662

IUPAC(E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one
SMILESCOc1ccc(COCCCC[C@H]2O[C@H]2C(=O)/C=C/CCC[C@@H]2C[C@H](C)OC(C)(C)O2)cc1
InChIInChI=1S/C27H40O6/c1-20-18-23(33-27(2,3)32-20)10-6-5-7-11-24(28)26-25(31-26)12-8-9-17-30-19-21-13-15-22(29-4)16-14-21/h7,11,13-16,20,23,25-26H,5-6,8-10,12,17-19H2,1-4H3/b11-7+/t20-,23+,25+,26-/m0/s1
InChIKeyYSOKOMKLTHHFIK-WLWGMSMOSA-N
MW460.61 g/mol
LogP5.38
Rot. Bonds14

About (E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one

(E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one (PubChem CID 10671662) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is (E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one
PubChem CID10671662
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name(E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one
SMILESCOc1ccc(COCCCC[C@H]2O[C@H]2C(=O)/C=C/CCC[C@@H]2C[C@H](C)OC(C)(C)O2)cc1
InChIInChI=1S/C27H40O6/c1-20-18-23(33-27(2,3)32-20)10-6-5-7-11-24(28)26-25(31-26)12-8-9-17-30-19-21-13-15-22(29-4)16-14-21/h7,11,13-16,20,23,25-26H,5-6,8-10,12,17-19H2,1-4H3/b11-7+/t20-,23+,25+,26-/m0/s1
InChIKeyYSOKOMKLTHHFIK-WLWGMSMOSA-N
XLogP5.38
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
CID 57060202
(2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane
CID 53495401
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
methyl (2R,3S,5R)-3-hydroxy-5-[2-[(4-methoxyphenyl)methoxy]ethyl]oxolane-2-carboxylate
CID 101373892
(4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10085046
(E)-6-[(4-methoxyphenyl)methoxy]hex-3-en-2-one
CID 10752160
2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 72756651
(4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane
CID 10619567
(2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane
CID 71606164
(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol
CID 11268344
[(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
CID 11053700
ethyl (2E,4E)-9-[(4-methoxyphenyl)methoxy]nona-2,4-dienoate
CID 72700869

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one?
The IUPAC name of (E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one (CID 10671662) is (E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one?
The canonical SMILES for (E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one is COc1ccc(COCCCC[C@H]2O[C@H]2C(=O)/C=C/CCC[C@@H]2C[C@H](C)OC(C)(C)O2)cc1.
What is the InChIKey of (E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one?
The InChIKey is YSOKOMKLTHHFIK-WLWGMSMOSA-N. The full InChI is InChI=1S/C27H40O6/c1-20-18-23(33-27(2,3)32-20)10-6-5-7-11-24(28)26-25(31-26)12-8-9-17-30-19-21-13-15-22(29-4)16-14-21/h7,11,13-16,20,23,25-26H,5-6,8-10,12,17-19H2,1-4H3/b11-7+/t20-,23+,25+,26-/m0/s1.
What are the key properties of (E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one?
(E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one has a molecular weight of 460.61 g/mol, XLogP of 5.38, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one is sourced from PubChem (CID 10671662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).