methyl (E)-2-methyl-3-[(4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate

C16H20O4 — CID 10989502

IUPACmethyl (E)-2-methyl-3-[(4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
SMILESCOC(=O)/C(C)=C/[C@@H]1C[C@H](C)OC(c2ccccc2)O1
InChIInChI=1S/C16H20O4/c1-11(15(17)18-3)9-14-10-12(2)19-16(20-14)13-7-5-4-6-8-13/h4-9,12,14,16H,10H2,1-3H3/b11-9+/t12-,14+,16?/m0/s1
InChIKeyJFHNNEVNGRURRQ-MNWRENELSA-N
MW276.33 g/mol
LogP3.00
Rot. Bonds3

About methyl (E)-2-methyl-3-[(4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate

methyl (E)-2-methyl-3-[(4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate (PubChem CID 10989502) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl (E)-2-methyl-3-[(4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-3-[(4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
PubChem CID10989502
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl (E)-2-methyl-3-[(4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
SMILESCOC(=O)/C(C)=C/[C@@H]1C[C@H](C)OC(c2ccccc2)O1
InChIInChI=1S/C16H20O4/c1-11(15(17)18-3)9-14-10-12(2)19-16(20-14)13-7-5-4-6-8-13/h4-9,12,14,16H,10H2,1-3H3/b11-9+/t12-,14+,16?/m0/s1
InChIKeyJFHNNEVNGRURRQ-MNWRENELSA-N
XLogP3.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-3-[(4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-2-methyl-3-[(4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate (CID 10989502) is methyl (E)-2-methyl-3-[(4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-3-[(4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-3-[(4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate is COC(=O)/C(C)=C/[C@@H]1C[C@H](C)OC(c2ccccc2)O1.
What is the InChIKey of methyl (E)-2-methyl-3-[(4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate?
The InChIKey is JFHNNEVNGRURRQ-MNWRENELSA-N. The full InChI is InChI=1S/C16H20O4/c1-11(15(17)18-3)9-14-10-12(2)19-16(20-14)13-7-5-4-6-8-13/h4-9,12,14,16H,10H2,1-3H3/b11-9+/t12-,14+,16?/m0/s1.
What are the key properties of methyl (E)-2-methyl-3-[(4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate?
methyl (E)-2-methyl-3-[(4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate has a molecular weight of 276.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-3-[(4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate is sourced from PubChem (CID 10989502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).