[(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate

C28H32O8 — CID 56926917

IUPAC[(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
SMILESCO[C@]1(C)O[C@H]2[C@@H](OCc3ccc(-c4ccccc4)cc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C28H32O8/c1-18(29)33-17-22-15-23(25-26(24(22)30)36-28(3,32-5)27(2,31-4)35-25)34-16-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h6-15,23,25-26H,16-17H2,1-5H3/t23-,25-,26-,27+,28+/m0/s1
InChIKeyATKWNCMHMMDZDK-GRPMBEMWSA-N
MW496.56 g/mol
LogP3.82
Rot. Bonds8

About [(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate

[(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate (PubChem CID 56926917) has the molecular formula C28H32O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is [(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
PubChem CID56926917
Molecular FormulaC28H32O8
Molecular Weight496.56 g/mol
Exact Mass496.21
IUPAC Name[(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
SMILESCO[C@]1(C)O[C@H]2[C@@H](OCc3ccc(-c4ccccc4)cc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C28H32O8/c1-18(29)33-17-22-15-23(25-26(24(22)30)36-28(3,32-5)27(2,31-4)35-25)34-16-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h6-15,23,25-26H,16-17H2,1-5H3/t23-,25-,26-,27+,28+/m0/s1
InChIKeyATKWNCMHMMDZDK-GRPMBEMWSA-N
XLogP3.82
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate?
The IUPAC name of [(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate (CID 56926917) is [(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate is CO[C@]1(C)O[C@H]2[C@@H](OCc3ccc(-c4ccccc4)cc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC.
What is the InChIKey of [(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate?
The InChIKey is ATKWNCMHMMDZDK-GRPMBEMWSA-N. The full InChI is InChI=1S/C28H32O8/c1-18(29)33-17-22-15-23(25-26(24(22)30)36-28(3,32-5)27(2,31-4)35-25)34-16-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h6-15,23,25-26H,16-17H2,1-5H3/t23-,25-,26-,27+,28+/m0/s1.
What are the key properties of [(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate?
[(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate has a molecular weight of 496.56 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate is sourced from PubChem (CID 56926917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).