(1R,2R,8R,9S)-5-cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane

C20H26O4 — CID 10958483

IUPAC(1R,2R,8R,9S)-5-cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane
SMILESc1ccc([C@@]23OOC(C4CCCCC4)OO[C@@H]2[C@H]2CC[C@@H]3C2)cc1
InChIInChI=1S/C20H26O4/c1-3-7-14(8-4-1)19-22-21-18-15-11-12-17(13-15)20(18,24-23-19)16-9-5-2-6-10-16/h2,5-6,9-10,14-15,17-19H,1,3-4,7-8,11-13H2/t15-,17+,18+,19?,20-/m0/s1
InChIKeyCOADCJGMCLNEBK-GSIQVPGLSA-N
MW330.42 g/mol
LogP4.50
Rot. Bonds2

About (1R,2R,8R,9S)-5-cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane

(1R,2R,8R,9S)-5-cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane (PubChem CID 10958483) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1R,2R,8R,9S)-5-cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane.

Molecular Properties

Compound Name(1R,2R,8R,9S)-5-cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane
PubChem CID10958483
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1R,2R,8R,9S)-5-cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane
SMILESc1ccc([C@@]23OOC(C4CCCCC4)OO[C@@H]2[C@H]2CC[C@@H]3C2)cc1
InChIInChI=1S/C20H26O4/c1-3-7-14(8-4-1)19-22-21-18-15-11-12-17(13-15)20(18,24-23-19)16-9-5-2-6-10-16/h2,5-6,9-10,14-15,17-19H,1,3-4,7-8,11-13H2/t15-,17+,18+,19?,20-/m0/s1
InChIKeyCOADCJGMCLNEBK-GSIQVPGLSA-N
XLogP4.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,8R,9S)-5-cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane?
The IUPAC name of (1R,2R,8R,9S)-5-cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane (CID 10958483) is (1R,2R,8R,9S)-5-cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane.
What is the SMILES notation for (1R,2R,8R,9S)-5-cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane?
The canonical SMILES for (1R,2R,8R,9S)-5-cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane is c1ccc([C@@]23OOC(C4CCCCC4)OO[C@@H]2[C@H]2CC[C@@H]3C2)cc1.
What is the InChIKey of (1R,2R,8R,9S)-5-cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane?
The InChIKey is COADCJGMCLNEBK-GSIQVPGLSA-N. The full InChI is InChI=1S/C20H26O4/c1-3-7-14(8-4-1)19-22-21-18-15-11-12-17(13-15)20(18,24-23-19)16-9-5-2-6-10-16/h2,5-6,9-10,14-15,17-19H,1,3-4,7-8,11-13H2/t15-,17+,18+,19?,20-/m0/s1.
What are the key properties of (1R,2R,8R,9S)-5-cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane?
(1R,2R,8R,9S)-5-cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane has a molecular weight of 330.42 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,8R,9S)-5-cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane is sourced from PubChem (CID 10958483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).