(3aR,6R,7aS)-6-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-1-ium

C13H15O4+ — CID 135010598

IUPAC(3aR,6R,7aS)-6-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-1-ium
SMILESCO[C@H]1C[C@@H]2[O+]=C(c3ccccc3)O[C@@H]2CO1
InChIInChI=1S/C13H15O4/c1-14-12-7-10-11(8-15-12)17-13(16-10)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/q+1/t10-,11+,12+/m0/s1
InChIKeyKXQOZHSIMKNEAA-QJPTWQEYSA-N
MW235.26 g/mol
LogP1.52
Rot. Bonds2

About (3aR,6R,7aS)-6-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-1-ium

(3aR,6R,7aS)-6-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-1-ium (PubChem CID 135010598) has the molecular formula C13H15O4+ and a molecular weight of 235.26 g/mol. Its IUPAC name is (3aR,6R,7aS)-6-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-1-ium.

Molecular Properties

Compound Name(3aR,6R,7aS)-6-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-1-ium
PubChem CID135010598
Molecular FormulaC13H15O4+
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name(3aR,6R,7aS)-6-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-1-ium
SMILESCO[C@H]1C[C@@H]2[O+]=C(c3ccccc3)O[C@@H]2CO1
InChIInChI=1S/C13H15O4/c1-14-12-7-10-11(8-15-12)17-13(16-10)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/q+1/t10-,11+,12+/m0/s1
InChIKeyKXQOZHSIMKNEAA-QJPTWQEYSA-N
XLogP1.52
TPSA38.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,6R,7aS)-6-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-1-ium with MolForge

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Related Compounds

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CID 90688543
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CID 87315109
(2S,6R)-2,6-dimethoxy-5-phenyl-3,6-dihydro-2H-pyran
CID 102378415
(1R,2S,4R,5R)-4-methoxy-2-phenoxy-6,8-dioxabicyclo[3.2.1]octane
CID 170851211
2,5-dimethoxy-1,4-dioxane
CID 12500492
(3R,7S,10R,14S)-7,14-dimethoxy-3,10-diphenyl-1,8-dioxa-4,11-diazacyclotetradecane
CID 24741570
(4aR,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 67157648
(2R,4aR,6S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 129388590
(2R,4R)-4-(4-chlorophenyl)-2-methoxyoxolane
CID 71697570
(3R,4R,6R)-4,6-dimethoxyoxan-3-ol
CID 131103746
(3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol
CID 59967025

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-6-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-1-ium?
The IUPAC name of (3aR,6R,7aS)-6-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-1-ium (CID 135010598) is (3aR,6R,7aS)-6-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-1-ium.
What is the SMILES notation for (3aR,6R,7aS)-6-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-1-ium?
The canonical SMILES for (3aR,6R,7aS)-6-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-1-ium is CO[C@H]1C[C@@H]2[O+]=C(c3ccccc3)O[C@@H]2CO1.
What is the InChIKey of (3aR,6R,7aS)-6-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-1-ium?
The InChIKey is KXQOZHSIMKNEAA-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H15O4/c1-14-12-7-10-11(8-15-12)17-13(16-10)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/q+1/t10-,11+,12+/m0/s1.
What are the key properties of (3aR,6R,7aS)-6-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-1-ium?
(3aR,6R,7aS)-6-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-1-ium has a molecular weight of 235.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-6-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-1-ium is sourced from PubChem (CID 135010598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).