[(3aR,5S,6R,6aR)-2,2-dimethyl-5-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-benzylideneoxidanium chloride

C21H23ClO4S — CID 10024340

IUPAC[(3aR,5S,6R,6aR)-2,2-dimethyl-5-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-benzylideneoxidanium chloride
SMILESCC1(C)O[C@H]2O[C@H](CSc3ccccc3)[C@H](/[O+]=C/c3ccccc3)[C@H]2O1.[Cl-]
InChIInChI=1S/C21H23O4S.ClH/c1-21(2)24-19-18(22-13-15-9-5-3-6-10-15)17(23-20(19)25-21)14-26-16-11-7-4-8-12-16;/h3-13,17-20H,14H2,1-2H3;1H/q+1;/p-1/t17-,18+,19-,20-;/m1./s1
InChIKeyCRBVLAPEHJTNAK-BOJUQBCTSA-M
MW406.93 g/mol
LogP1.08
Rot. Bonds5

About [(3aR,5S,6R,6aR)-2,2-dimethyl-5-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-benzylideneoxidanium chloride

[(3aR,5S,6R,6aR)-2,2-dimethyl-5-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-benzylideneoxidanium chloride (PubChem CID 10024340) has the molecular formula C21H23ClO4S and a molecular weight of 406.93 g/mol. Its IUPAC name is [(3aR,5S,6R,6aR)-2,2-dimethyl-5-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-benzylideneoxidanium chloride.

Molecular Properties

Compound Name[(3aR,5S,6R,6aR)-2,2-dimethyl-5-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-benzylideneoxidanium chloride
PubChem CID10024340
Molecular FormulaC21H23ClO4S
Molecular Weight406.93 g/mol
Exact Mass406.10
IUPAC Name[(3aR,5S,6R,6aR)-2,2-dimethyl-5-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-benzylideneoxidanium chloride
SMILESCC1(C)O[C@H]2O[C@H](CSc3ccccc3)[C@H](/[O+]=C/c3ccccc3)[C@H]2O1.[Cl-]
InChIInChI=1S/C21H23O4S.ClH/c1-21(2)24-19-18(22-13-15-9-5-3-6-10-15)17(23-20(19)25-21)14-26-16-11-7-4-8-12-16;/h3-13,17-20H,14H2,1-2H3;1H/q+1;/p-1/t17-,18+,19-,20-;/m1./s1
InChIKeyCRBVLAPEHJTNAK-BOJUQBCTSA-M
XLogP1.08
TPSA38.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.93
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate
CID 102017604
(1R,2R,6R,8R,9R)-8-(benzhydryloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 101089350
(3aS,5R,6S,6aS)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11731485
(3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11006323
(3aS,5R,6S,6aS)-2,2-dimethyl-5-(triphenylstannylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 177429410
(3aR,5R,6R)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 155766260
(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(Z)-2-phenylethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250818
(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 10564691
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
[(4R,6R)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59904753
9-[(3aR,4R,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 87303702
N-(benzylideneamino)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3667540

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6R,6aR)-2,2-dimethyl-5-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-benzylideneoxidanium chloride?
The IUPAC name of [(3aR,5S,6R,6aR)-2,2-dimethyl-5-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-benzylideneoxidanium chloride (CID 10024340) is [(3aR,5S,6R,6aR)-2,2-dimethyl-5-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-benzylideneoxidanium chloride.
What is the SMILES notation for [(3aR,5S,6R,6aR)-2,2-dimethyl-5-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-benzylideneoxidanium chloride?
The canonical SMILES for [(3aR,5S,6R,6aR)-2,2-dimethyl-5-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-benzylideneoxidanium chloride is CC1(C)O[C@H]2O[C@H](CSc3ccccc3)[C@H](/[O+]=C/c3ccccc3)[C@H]2O1.[Cl-].
What is the InChIKey of [(3aR,5S,6R,6aR)-2,2-dimethyl-5-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-benzylideneoxidanium chloride?
The InChIKey is CRBVLAPEHJTNAK-BOJUQBCTSA-M. The full InChI is InChI=1S/C21H23O4S.ClH/c1-21(2)24-19-18(22-13-15-9-5-3-6-10-15)17(23-20(19)25-21)14-26-16-11-7-4-8-12-16;/h3-13,17-20H,14H2,1-2H3;1H/q+1;/p-1/t17-,18+,19-,20-;/m1./s1.
What are the key properties of [(3aR,5S,6R,6aR)-2,2-dimethyl-5-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-benzylideneoxidanium chloride?
[(3aR,5S,6R,6aR)-2,2-dimethyl-5-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-benzylideneoxidanium chloride has a molecular weight of 406.93 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6R,6aR)-2,2-dimethyl-5-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-benzylideneoxidanium chloride is sourced from PubChem (CID 10024340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).