(1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane

C25H32O4 — CID 101398010

IUPAC(1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane
SMILESCCO[C@]1(c2ccccc2)OC[C@]2(C)C[C@@]1(C)CO[C@]2(OCC)c1ccccc1
InChIInChI=1S/C25H32O4/c1-5-26-24(20-13-9-7-10-14-20)22(3)17-23(4,19-28-24)25(27-6-2,29-18-22)21-15-11-8-12-16-21/h7-16H,5-6,17-19H2,1-4H3/t22-,23-,24+,25+/m0/s1
InChIKeyOOCOFYZJDCNPGI-CXSMSNRLSA-N
MW396.53 g/mol
LogP5.23
Rot. Bonds6

About (1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane

(1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane (PubChem CID 101398010) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane
PubChem CID101398010
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane
SMILESCCO[C@]1(c2ccccc2)OC[C@]2(C)C[C@@]1(C)CO[C@]2(OCC)c1ccccc1
InChIInChI=1S/C25H32O4/c1-5-26-24(20-13-9-7-10-14-20)22(3)17-23(4,19-28-24)25(27-6-2,29-18-22)21-15-11-8-12-16-21/h7-16H,5-6,17-19H2,1-4H3/t22-,23-,24+,25+/m0/s1
InChIKeyOOCOFYZJDCNPGI-CXSMSNRLSA-N
XLogP5.23
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane with MolForge

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Related Compounds

4-(1,1-Dimethylethyl)-1-phenyl-2,6,7-trioxabicyclo(2.2.2)octane
CID 155394
2,5,5-Trimethyl-2-phenyl-1,3-dioxane
CID 79409
3,9-Diphenyl-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 241146
2,5-Dimethoxy-2,5-diphenyl-1,4-dioxane
CID 5059104
1,3-Dioxane, 4,4-dimethyl-2,6-diphenyl-
CID 53425980
3,9-Bis(4-methylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 748575
(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 9968619
6-Benzyl-7,8-dimethoxy-2-phenyl-hexahydro-pyrano[3,2-d][1,3]dioxine
CID 10292575
(2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 15954358
Orthobenzoic acid, cyclic ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol
CID 3054001
tert-Butylbicyclo-2-benzoate
CID 114986
1,4-Diphenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane
CID 12710906

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane?
The IUPAC name of (1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane (CID 101398010) is (1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane is CCO[C@]1(c2ccccc2)OC[C@]2(C)C[C@@]1(C)CO[C@]2(OCC)c1ccccc1.
What is the InChIKey of (1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane?
The InChIKey is OOCOFYZJDCNPGI-CXSMSNRLSA-N. The full InChI is InChI=1S/C25H32O4/c1-5-26-24(20-13-9-7-10-14-20)22(3)17-23(4,19-28-24)25(27-6-2,29-18-22)21-15-11-8-12-16-21/h7-16H,5-6,17-19H2,1-4H3/t22-,23-,24+,25+/m0/s1.
What are the key properties of (1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane?
(1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane has a molecular weight of 396.53 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane is sourced from PubChem (CID 101398010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).