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

C50H57FO13 — CID 158559549

IUPACdeuterio(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
SMILESCC(=O)OC1C(OCc2ccccc2)OC(CO)C(O)C1OCc1ccccc1.OC1C(OCc2ccccc2)OC2COC(c3ccccc3)OC2C1OCc1ccccc1.[2H]CF
InChIInChI=1S/C27H28O6.C22H26O7.CH3F/c28-23-25(29-16-19-10-4-1-5-11-19)24-22(18-31-26(33-24)21-14-8-3-9-15-21)32-27(23)30-17-20-12-6-2-7-13-20;1-15(24)28-21-20(26-13-16-8-4-2-5-9-16)19(25)18(12-23)29-22(21)27-14-17-10-6-3-7-11-17;1-2/h1-15,22-28H,16-18H2;2-11,18-23,25H,12-14H2,1H3;1H3/i;;1D
InChIKeyHQSBQBDXOBZGFS-PRQZKWGPSA-N
MW886.00 g/mol
LogP6.37
Rot. Bonds15

About 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

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 (PubChem CID 158559549) has the molecular formula C50H57FO13 and a molecular weight of 886.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedeuterio(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
PubChem CID158559549
Molecular FormulaC50H57FO13
Molecular Weight886.00 g/mol
Exact Mass885.38
IUPAC Namedeuterio(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
SMILESCC(=O)OC1C(OCc2ccccc2)OC(CO)C(O)C1OCc1ccccc1.OC1C(OCc2ccccc2)OC2COC(c3ccccc3)OC2C1OCc1ccccc1.[2H]CF
InChIInChI=1S/C27H28O6.C22H26O7.CH3F/c28-23-25(29-16-19-10-4-1-5-11-19)24-22(18-31-26(33-24)21-14-8-3-9-15-21)32-27(23)30-17-20-12-6-2-7-13-20;1-15(24)28-21-20(26-13-16-8-4-2-5-9-16)19(25)18(12-23)29-22(21)27-14-17-10-6-3-7-11-17;1-2/h1-15,22-28H,16-18H2;2-11,18-23,25H,12-14H2,1H3;1H3/i;;1D
InChIKeyHQSBQBDXOBZGFS-PRQZKWGPSA-N
XLogP6.37
TPSA160.83 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.00
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

(7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 5125864
[(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
[(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
(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
deuterio(fluoro)methane;2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol;2-phenyl-6,8-bis(phenylmethoxy)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one
CID 158602915
6-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 14582634
[(4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 14630272
(2R,3S,4S,5R)-2-[[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10973191
[(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,6R,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 71489871
[(2S,3S,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 71763800
(6S,8R,8aR)-8-[[(6S,8R,8aR)-7-hydroxy-8-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 70822987

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC1C(OCc2ccccc2)OC(CO)C(O)C1OCc1ccccc1.OC1C(OCc2ccccc2)OC2COC(c3ccccc3)OC2C1OCc1ccccc1.[2H]CF.
What is the InChIKey of 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?
The InChIKey is HQSBQBDXOBZGFS-PRQZKWGPSA-N. The full InChI is InChI=1S/C27H28O6.C22H26O7.CH3F/c28-23-25(29-16-19-10-4-1-5-11-19)24-22(18-31-26(33-24)21-14-8-3-9-15-21)32-27(23)30-17-20-12-6-2-7-13-20;1-15(24)28-21-20(26-13-16-8-4-2-5-9-16)19(25)18(12-23)29-22(21)27-14-17-10-6-3-7-11-17;1-2/h1-15,22-28H,16-18H2;2-11,18-23,25H,12-14H2,1H3;1H3/i;;1D.
What are the key properties of 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?
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 has a molecular weight of 886.00 g/mol, XLogP of 6.37, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158559549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).