(3aR,4S,7R,7aS)-2,2-dimethyl-4-phenylselanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C14H18O4Se — CID 10925515

IUPAC(3aR,4S,7R,7aS)-2,2-dimethyl-4-phenylselanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@H]([Se]c1ccccc1)OC[C@H]2O
InChIInChI=1S/C14H18O4Se/c1-14(2)17-11-10(15)8-16-13(12(11)18-14)19-9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11+,12-,13+/m1/s1
InChIKeyMGVMPJNWIWDOPN-XQHKEYJVSA-N
MW329.25 g/mol
LogP0.25
Rot. Bonds2

About (3aR,4S,7R,7aS)-2,2-dimethyl-4-phenylselanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aR,4S,7R,7aS)-2,2-dimethyl-4-phenylselanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 10925515) has the molecular formula C14H18O4Se and a molecular weight of 329.25 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-2,2-dimethyl-4-phenylselanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-2,2-dimethyl-4-phenylselanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID10925515
Molecular FormulaC14H18O4Se
Molecular Weight329.25 g/mol
Exact Mass330.04
IUPAC Name(3aR,4S,7R,7aS)-2,2-dimethyl-4-phenylselanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@H]([Se]c1ccccc1)OC[C@H]2O
InChIInChI=1S/C14H18O4Se/c1-14(2)17-11-10(15)8-16-13(12(11)18-14)19-9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11+,12-,13+/m1/s1
InChIKeyMGVMPJNWIWDOPN-XQHKEYJVSA-N
XLogP0.25
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4S,7R,7aS)-2,2-dimethyl-4-phenylselanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Related Compounds

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CID 101470803
(3aR,4R,8R,8aR)-6-benzyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine-4,8-diol
CID 10424474
(2R,3S)-3-methyl-2-phenylselanyloxolane
CID 15890900
(6R,7S,7aR)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 55250433
(4aR,7S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 102332171
(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
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
(2R,3R,4aR,5S,8S,8aS)-2,3-dimethyl-2,3,5-tris(phenylmethoxy)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 11641941
(1R,7R)-4,4-dimethyl-1-phenyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane
CID 177342402
(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol
CID 11740029
[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate
CID 23327283

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-2,2-dimethyl-4-phenylselanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aR,4S,7R,7aS)-2,2-dimethyl-4-phenylselanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 10925515) is (3aR,4S,7R,7aS)-2,2-dimethyl-4-phenylselanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aR,4S,7R,7aS)-2,2-dimethyl-4-phenylselanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aR,4S,7R,7aS)-2,2-dimethyl-4-phenylselanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CC1(C)O[C@@H]2[C@@H](O1)[C@H]([Se]c1ccccc1)OC[C@H]2O.
What is the InChIKey of (3aR,4S,7R,7aS)-2,2-dimethyl-4-phenylselanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is MGVMPJNWIWDOPN-XQHKEYJVSA-N. The full InChI is InChI=1S/C14H18O4Se/c1-14(2)17-11-10(15)8-16-13(12(11)18-14)19-9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11+,12-,13+/m1/s1.
What are the key properties of (3aR,4S,7R,7aS)-2,2-dimethyl-4-phenylselanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aR,4S,7R,7aS)-2,2-dimethyl-4-phenylselanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 329.25 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-2,2-dimethyl-4-phenylselanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 10925515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).