methyl (E)-4-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]-3-methylbut-2-enoate

C17H29NO6 — CID 6917367

IUPACmethyl (E)-4-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)C[C@@H]1OC(C)(C)OC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-11(9-14(19)21-7)8-13-12(10-22-17(5,6)23-13)18-15(20)24-16(2,3)4/h9,12-13H,8,10H2,1-7H3,(H,18,20)/b11-9+/t12-,13-/m0/s1
InChIKeyFFYRCHANJMADHG-WPPSVTIISA-N
MW343.42 g/mol
LogP2.54
Rot. Bonds4

About methyl (E)-4-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]-3-methylbut-2-enoate

methyl (E)-4-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]-3-methylbut-2-enoate (PubChem CID 6917367) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is methyl (E)-4-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]-3-methylbut-2-enoate
PubChem CID6917367
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Namemethyl (E)-4-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)C[C@@H]1OC(C)(C)OC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-11(9-14(19)21-7)8-13-12(10-22-17(5,6)23-13)18-15(20)24-16(2,3)4/h9,12-13H,8,10H2,1-7H3,(H,18,20)/b11-9+/t12-,13-/m0/s1
InChIKeyFFYRCHANJMADHG-WPPSVTIISA-N
XLogP2.54
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]-3-methylbut-2-enoate (CID 6917367) is methyl (E)-4-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]-3-methylbut-2-enoate is COC(=O)/C=C(\C)C[C@@H]1OC(C)(C)OC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-4-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]-3-methylbut-2-enoate?
The InChIKey is FFYRCHANJMADHG-WPPSVTIISA-N. The full InChI is InChI=1S/C17H29NO6/c1-11(9-14(19)21-7)8-13-12(10-22-17(5,6)23-13)18-15(20)24-16(2,3)4/h9,12-13H,8,10H2,1-7H3,(H,18,20)/b11-9+/t12-,13-/m0/s1.
What are the key properties of methyl (E)-4-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]-3-methylbut-2-enoate?
methyl (E)-4-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]-3-methylbut-2-enoate has a molecular weight of 343.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 6917367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).