methyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate

C19H21NO6 — CID 10043990

IUPACmethyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C19H21NO6/c1-19(2)25-16-15(23-11-12-7-5-4-6-8-12)14(24-18(16)26-19)9-13(10-20)17(21)22-3/h4-9,14-16,18H,11H2,1-3H3/b13-9+/t14?,15-,16+,18+/m0/s1
InChIKeyULODYHHZOBGENX-AICKYHTESA-N
MW359.38 g/mol
LogP2.07
Rot. Bonds5

About methyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate

methyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate (PubChem CID 10043990) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate
PubChem CID10043990
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Namemethyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C19H21NO6/c1-19(2)25-16-15(23-11-12-7-5-4-6-8-12)14(24-18(16)26-19)9-13(10-20)17(21)22-3/h4-9,14-16,18H,11H2,1-3H3/b13-9+/t14?,15-,16+,18+/m0/s1
InChIKeyULODYHHZOBGENX-AICKYHTESA-N
XLogP2.07
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate with MolForge

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Related Compounds

(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonitrile
CID 11608796
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetonitrile
CID 75032875
(2S)-2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile
CID 143348073
6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile
CID 73175458
tert-butyl (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate
CID 10937677
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine
CID 101471911
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]propanenitrile
CID 10415501

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate (CID 10043990) is methyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C/C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of methyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate?
The InChIKey is ULODYHHZOBGENX-AICKYHTESA-N. The full InChI is InChI=1S/C19H21NO6/c1-19(2)25-16-15(23-11-12-7-5-4-6-8-12)14(24-18(16)26-19)9-13(10-20)17(21)22-3/h4-9,14-16,18H,11H2,1-3H3/b13-9+/t14?,15-,16+,18+/m0/s1.
What are the key properties of methyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate?
methyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate has a molecular weight of 359.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 10043990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).