(3R,6S)-3,6-bis(4-methylphenoxy)-3,6-diphenyl-1,4-dioxane-2,5-dione

C30H24O6 — CID 39353102

IUPAC(3R,6S)-3,6-bis(4-methylphenoxy)-3,6-diphenyl-1,4-dioxane-2,5-dione
SMILESCc1ccc(O[C@@]2(c3ccccc3)OC(=O)[C@@](Oc3ccc(C)cc3)(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C30H24O6/c1-21-13-17-25(18-14-21)33-29(23-9-5-3-6-10-23)27(31)36-30(28(32)35-29,24-11-7-4-8-12-24)34-26-19-15-22(2)16-20-26/h3-20H,1-2H3/t29-,30+
InChIKeyDUTBUKUMFSZCHI-RNPORBBMSA-N
MW480.52 g/mol
LogP5.57
Rot. Bonds6

About (3R,6S)-3,6-bis(4-methylphenoxy)-3,6-diphenyl-1,4-dioxane-2,5-dione

(3R,6S)-3,6-bis(4-methylphenoxy)-3,6-diphenyl-1,4-dioxane-2,5-dione (PubChem CID 39353102) has the molecular formula C30H24O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is (3R,6S)-3,6-bis(4-methylphenoxy)-3,6-diphenyl-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-3,6-bis(4-methylphenoxy)-3,6-diphenyl-1,4-dioxane-2,5-dione
PubChem CID39353102
Molecular FormulaC30H24O6
Molecular Weight480.52 g/mol
Exact Mass480.16
IUPAC Name(3R,6S)-3,6-bis(4-methylphenoxy)-3,6-diphenyl-1,4-dioxane-2,5-dione
SMILESCc1ccc(O[C@@]2(c3ccccc3)OC(=O)[C@@](Oc3ccc(C)cc3)(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C30H24O6/c1-21-13-17-25(18-14-21)33-29(23-9-5-3-6-10-23)27(31)36-30(28(32)35-29,24-11-7-4-8-12-24)34-26-19-15-22(2)16-20-26/h3-20H,1-2H3/t29-,30+
InChIKeyDUTBUKUMFSZCHI-RNPORBBMSA-N
XLogP5.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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2,5,5-trimethyl-2-phenoxy-1,3-dioxolan-4-one
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3-phenoxy-3-phenyloxetan-2-one
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CID 158313390
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CID 7407836
oxomercury;toluene
CID 174717666
benzene;bis(1,4-xylene)
CID 159472747
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CID 1224663
(11S,15R)-5-methyl-11,15-diphenyl-12,14-dioxatetracyclo[8.5.0.03,8.011,15]pentadeca-1(10),2,4,6,8-pentaen-13-one
CID 134948571
4-hydroxy-2-(4-methylphenyl)-2-phenyl-3H-pyran-6-one
CID 70113074

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3,6-bis(4-methylphenoxy)-3,6-diphenyl-1,4-dioxane-2,5-dione?
The IUPAC name of (3R,6S)-3,6-bis(4-methylphenoxy)-3,6-diphenyl-1,4-dioxane-2,5-dione (CID 39353102) is (3R,6S)-3,6-bis(4-methylphenoxy)-3,6-diphenyl-1,4-dioxane-2,5-dione.
What is the SMILES notation for (3R,6S)-3,6-bis(4-methylphenoxy)-3,6-diphenyl-1,4-dioxane-2,5-dione?
The canonical SMILES for (3R,6S)-3,6-bis(4-methylphenoxy)-3,6-diphenyl-1,4-dioxane-2,5-dione is Cc1ccc(O[C@@]2(c3ccccc3)OC(=O)[C@@](Oc3ccc(C)cc3)(c3ccccc3)OC2=O)cc1.
What is the InChIKey of (3R,6S)-3,6-bis(4-methylphenoxy)-3,6-diphenyl-1,4-dioxane-2,5-dione?
The InChIKey is DUTBUKUMFSZCHI-RNPORBBMSA-N. The full InChI is InChI=1S/C30H24O6/c1-21-13-17-25(18-14-21)33-29(23-9-5-3-6-10-23)27(31)36-30(28(32)35-29,24-11-7-4-8-12-24)34-26-19-15-22(2)16-20-26/h3-20H,1-2H3/t29-,30+.
What are the key properties of (3R,6S)-3,6-bis(4-methylphenoxy)-3,6-diphenyl-1,4-dioxane-2,5-dione?
(3R,6S)-3,6-bis(4-methylphenoxy)-3,6-diphenyl-1,4-dioxane-2,5-dione has a molecular weight of 480.52 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3,6-bis(4-methylphenoxy)-3,6-diphenyl-1,4-dioxane-2,5-dione is sourced from PubChem (CID 39353102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).