(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N,N-diethylprop-2-enamide

C21H29NO5 — CID 53377281

IUPAC(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)/C=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C21H29NO5/c1-5-22(6-2)17(23)13-12-16-18(24-14-15-10-8-7-9-11-15)19-20(25-16)27-21(3,4)26-19/h7-13,16,18-20H,5-6,14H2,1-4H3/b13-12+/t16-,18+,19-,20-/m1/s1
InChIKeyKEZBFSFWIADOEN-NZGVNECCSA-N
MW375.47 g/mol
LogP2.87
Rot. Bonds7

About (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N,N-diethylprop-2-enamide

(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N,N-diethylprop-2-enamide (PubChem CID 53377281) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N,N-diethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N,N-diethylprop-2-enamide
PubChem CID53377281
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)/C=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C21H29NO5/c1-5-22(6-2)17(23)13-12-16-18(24-14-15-10-8-7-9-11-15)19-20(25-16)27-21(3,4)26-19/h7-13,16,18-20H,5-6,14H2,1-4H3/b13-12+/t16-,18+,19-,20-/m1/s1
InChIKeyKEZBFSFWIADOEN-NZGVNECCSA-N
XLogP2.87
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N,N-diethylprop-2-enamide?
The IUPAC name of (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N,N-diethylprop-2-enamide (CID 53377281) is (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N,N-diethylprop-2-enamide.
What is the SMILES notation for (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N,N-diethylprop-2-enamide?
The canonical SMILES for (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N,N-diethylprop-2-enamide is CCN(CC)C(=O)/C=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N,N-diethylprop-2-enamide?
The InChIKey is KEZBFSFWIADOEN-NZGVNECCSA-N. The full InChI is InChI=1S/C21H29NO5/c1-5-22(6-2)17(23)13-12-16-18(24-14-15-10-8-7-9-11-15)19-20(25-16)27-21(3,4)26-19/h7-13,16,18-20H,5-6,14H2,1-4H3/b13-12+/t16-,18+,19-,20-/m1/s1.
What are the key properties of (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N,N-diethylprop-2-enamide?
(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N,N-diethylprop-2-enamide has a molecular weight of 375.47 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N,N-diethylprop-2-enamide is sourced from PubChem (CID 53377281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).