(Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium

C22H23N2O7S+ — CID 124629434

IUPAC(Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium
SMILESCC1(C)O[C@@H]2[C@H](OCc3ccccc3)O[C@H](/C(O)=C(\[N+]#N)S(=O)(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C22H22N2O7S/c1-22(2)30-18-17(16(25)20(24-23)32(26,27)15-11-7-4-8-12-15)29-21(19(18)31-22)28-13-14-9-5-3-6-10-14/h3-12,17-19,21H,13H2,1-2H3/p+1/b20-16-/t17-,18-,19+,21-/m1/s1
InChIKeyWNFRNJXAZOPOJP-CGFOZUQZSA-O
MW459.50 g/mol
LogP3.50
Rot. Bonds6

About (Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium

(Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium (PubChem CID 124629434) has the molecular formula C22H23N2O7S+ and a molecular weight of 459.50 g/mol. Its IUPAC name is (Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium.

Molecular Properties

Compound Name(Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium
PubChem CID124629434
Molecular FormulaC22H23N2O7S+
Molecular Weight459.50 g/mol
Exact Mass459.12
IUPAC Name(Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium
SMILESCC1(C)O[C@@H]2[C@H](OCc3ccccc3)O[C@H](/C(O)=C(\[N+]#N)S(=O)(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C22H22N2O7S/c1-22(2)30-18-17(16(25)20(24-23)32(26,27)15-11-7-4-8-12-15)29-21(19(18)31-22)28-13-14-9-5-3-6-10-14/h3-12,17-19,21H,13H2,1-2H3/p+1/b20-16-/t17-,18-,19+,21-/m1/s1
InChIKeyWNFRNJXAZOPOJP-CGFOZUQZSA-O
XLogP3.50
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.50
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'}

Analyze (Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium with MolForge

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Related Compounds

[(4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59975529
(E)-3-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-en-1-ol
CID 11483592
(1S)-1-[(4S,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol
CID 177392606
(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
benzyl N-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl)amino]carbamate
CID 22992070
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
[(3aS,6aS)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 140862742
[5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 22177544
(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
(E)-4-azido-4-(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-5-phenylmethoxypent-2-enal
CID 122217108
(2S,3S,4S,5R,6S)-2-[[(3aR,4S,6R,7R,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-methyl-5-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 162905165

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium?
The IUPAC name of (Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium (CID 124629434) is (Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium.
What is the SMILES notation for (Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium?
The canonical SMILES for (Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium is CC1(C)O[C@@H]2[C@H](OCc3ccccc3)O[C@H](/C(O)=C(\[N+]#N)S(=O)(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of (Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium?
The InChIKey is WNFRNJXAZOPOJP-CGFOZUQZSA-O. The full InChI is InChI=1S/C22H22N2O7S/c1-22(2)30-18-17(16(25)20(24-23)32(26,27)15-11-7-4-8-12-15)29-21(19(18)31-22)28-13-14-9-5-3-6-10-14/h3-12,17-19,21H,13H2,1-2H3/p+1/b20-16-/t17-,18-,19+,21-/m1/s1.
What are the key properties of (Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium?
(Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium has a molecular weight of 459.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium is sourced from PubChem (CID 124629434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).