(7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate

C24H26O8 — CID 5125864

IUPAC(7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
SMILESCC(=O)OC1C(OCc2ccccc2)OC2COC(c3ccccc3)OC2C1OC(C)=O
InChIInChI=1S/C24H26O8/c1-15(25)29-21-20-19(14-28-23(32-20)18-11-7-4-8-12-18)31-24(22(21)30-16(2)26)27-13-17-9-5-3-6-10-17/h3-12,19-24H,13-14H2,1-2H3
InChIKeyRBWWJLZVOQGLQV-UHFFFAOYSA-N
MW442.46 g/mol
LogP2.91
Rot. Bonds6

About (7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate

(7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate (PubChem CID 5125864) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is (7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate.

Molecular Properties

Compound Name(7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
PubChem CID5125864
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name(7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
SMILESCC(=O)OC1C(OCc2ccccc2)OC2COC(c3ccccc3)OC2C1OC(C)=O
InChIInChI=1S/C24H26O8/c1-15(25)29-21-20-19(14-28-23(32-20)18-11-7-4-8-12-18)31-24(22(21)30-16(2)26)27-13-17-9-5-3-6-10-17/h3-12,19-24H,13-14H2,1-2H3
InChIKeyRBWWJLZVOQGLQV-UHFFFAOYSA-N
XLogP2.91
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 39355168
[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 70131398
(2S,4aR,6S,7R,8S,8aS)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97045413
(2R,4aS,6R,7R,8S,8aR)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71776412
deuterio(fluoro)methane;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate;2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 158559549
[(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7S,8R,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate
CID 10604397
[(2S,4aR,6R,7R,8S,8aR)-7-methylsulfonyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 99642580
N-[(4aR,6S,7R,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14160808
N-[(2R,4aR,6S,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 71776403
(2R,4aS,6S,7S,8R,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 124552800
[(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate
CID 10533619
[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzyl carbonate
CID 102239271

Frequently Asked Questions

What is the IUPAC name of (7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate?
The IUPAC name of (7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate (CID 5125864) is (7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate.
What is the SMILES notation for (7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate?
The canonical SMILES for (7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate is CC(=O)OC1C(OCc2ccccc2)OC2COC(c3ccccc3)OC2C1OC(C)=O.
What is the InChIKey of (7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate?
The InChIKey is RBWWJLZVOQGLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O8/c1-15(25)29-21-20-19(14-28-23(32-20)18-11-7-4-8-12-18)31-24(22(21)30-16(2)26)27-13-17-9-5-3-6-10-17/h3-12,19-24H,13-14H2,1-2H3.
What are the key properties of (7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate?
(7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate has a molecular weight of 442.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate is sourced from PubChem (CID 5125864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).