methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate

C17H22O5 — CID 11716472

IUPACmethyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate
SMILESCOC(=O)/C=C/[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C17H22O5/c1-17(2)21-12-15(22-17)14(9-10-16(18)19-3)20-11-13-7-5-4-6-8-13/h4-10,14-15H,11-12H2,1-3H3/b10-9+/t14-,15-/m0/s1
InChIKeyOTJSMWIMAWEKDP-CWCINCBISA-N
MW306.36 g/mol
LogP2.45
Rot. Bonds6

About methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate

methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate (PubChem CID 11716472) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate
PubChem CID11716472
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namemethyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate
SMILESCOC(=O)/C=C/[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C17H22O5/c1-17(2)21-12-15(22-17)14(9-10-16(18)19-3)20-11-13-7-5-4-6-8-13/h4-10,14-15H,11-12H2,1-3H3/b10-9+/t14-,15-/m0/s1
InChIKeyOTJSMWIMAWEKDP-CWCINCBISA-N
XLogP2.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate with MolForge

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Related Compounds

(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate
CID 11478530
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
CID 15311099
methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate
CID 11361240
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methoxy-N-methyl-2-phenylmethoxyacetamide
CID 101470087
methyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate
CID 11080038
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2-(phenylmethoxycarbonylamino)acetate
CID 100917352
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-ol
CID 134906102
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
(3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one
CID 102361867

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate?
The IUPAC name of methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate (CID 11716472) is methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate?
The canonical SMILES for methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate is COC(=O)/C=C/[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1.
What is the InChIKey of methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate?
The InChIKey is OTJSMWIMAWEKDP-CWCINCBISA-N. The full InChI is InChI=1S/C17H22O5/c1-17(2)21-12-15(22-17)14(9-10-16(18)19-3)20-11-13-7-5-4-6-8-13/h4-10,14-15H,11-12H2,1-3H3/b10-9+/t14-,15-/m0/s1.
What are the key properties of methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate?
methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate has a molecular weight of 306.36 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate is sourced from PubChem (CID 11716472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).