(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium

C19H23N2O7+ — CID 54680737

IUPAC(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H22N2O7/c1-4-24-17(23)12(21-20)13(22)14-15(25-10-11-8-6-5-7-9-11)16-18(26-14)28-19(2,3)27-16/h5-9,14-16,18H,4,10H2,1-3H3/p+1/t14-,15-,16-,18-/m1/s1
InChIKeyBURQWORYYBJGHN-YFHUEUNASA-O
MW391.40 g/mol
LogP2.63
Rot. Bonds6

About (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium

(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (PubChem CID 54680737) has the molecular formula C19H23N2O7+ and a molecular weight of 391.40 g/mol. Its IUPAC name is (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

Compound Name(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
PubChem CID54680737
Molecular FormulaC19H23N2O7+
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC Name(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H22N2O7/c1-4-24-17(23)12(21-20)13(22)14-15(25-10-11-8-6-5-7-9-11)16-18(26-14)28-19(2,3)27-16/h5-9,14-16,18H,4,10H2,1-3H3/p+1/t14-,15-,16-,18-/m1/s1
InChIKeyBURQWORYYBJGHN-YFHUEUNASA-O
XLogP2.63
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637
[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate
CID 14212520
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-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol
CID 71497438
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(1,3-dioxolan-2-yl)propan-1-one
CID 11773343
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
(3aR,5S,6R,6aR)-6-[[3,5-bis[[(3aR,5S,6R,6aR)-5-carboxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 10985453
(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one
CID 10052794
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one
CID 139464702
ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 166448649
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (CID 54680737) is (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is CCOC(=O)/C([N+]#N)=C(\O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1.
What is the InChIKey of (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The InChIKey is BURQWORYYBJGHN-YFHUEUNASA-O. The full InChI is InChI=1S/C19H22N2O7/c1-4-24-17(23)12(21-20)13(22)14-15(25-10-11-8-6-5-7-9-11)16-18(26-14)28-19(2,3)27-16/h5-9,14-16,18H,4,10H2,1-3H3/p+1/t14-,15-,16-,18-/m1/s1.
What are the key properties of (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium has a molecular weight of 391.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 54680737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).