(4aR,6S,7S,8R,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol

C41H44O8 — CID 102255960

IUPAC(4aR,6S,7S,8R,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol
SMILESO[C@@H]1[C@@H](OCc2ccccc2)[C@@H]2OC(c3ccccc3)OC[C@H]2C[C@@H]1OC[C@H]1OC=C[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H44O8/c42-37-35(23-33-27-48-41(32-19-11-4-12-20-32)49-38(33)40(37)47-26-31-17-9-3-10-18-31)45-28-36-39(46-25-30-15-7-2-8-16-30)34(21-22-43-36)44-24-29-13-5-1-6-14-29/h1-22,33-42H,23-28H2/t33-,34-,35+,36-,37+,38-,39+,40-,41?/m1/s1
InChIKeyPWQOZOFOLNUZIX-QMHLZSENSA-N
MW664.80 g/mol
LogP6.54
Rot. Bonds13

About (4aR,6S,7S,8R,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol

(4aR,6S,7S,8R,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol (PubChem CID 102255960) has the molecular formula C41H44O8 and a molecular weight of 664.80 g/mol. Its IUPAC name is (4aR,6S,7S,8R,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(4aR,6S,7S,8R,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol
PubChem CID102255960
Molecular FormulaC41H44O8
Molecular Weight664.80 g/mol
Exact Mass664.30
IUPAC Name(4aR,6S,7S,8R,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol
SMILESO[C@@H]1[C@@H](OCc2ccccc2)[C@@H]2OC(c3ccccc3)OC[C@H]2C[C@@H]1OC[C@H]1OC=C[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H44O8/c42-37-35(23-33-27-48-41(32-19-11-4-12-20-32)49-38(33)40(37)47-26-31-17-9-3-10-18-31)45-28-36-39(46-25-30-15-7-2-8-16-30)34(21-22-43-36)44-24-29-13-5-1-6-14-29/h1-22,33-42H,23-28H2/t33-,34-,35+,36-,37+,38-,39+,40-,41?/m1/s1
InChIKeyPWQOZOFOLNUZIX-QMHLZSENSA-N
XLogP6.54
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4aR,6S,7S,8R,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol with MolForge

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Related Compounds

(4aR,8S,8aS)-2-phenyl-8-phenylmethoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 14332314
(4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol
CID 101103321
[(2R,4aR,6R,7S,8S,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 10079714
(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
CID 2734741
(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
[(2R,3R,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methanol
CID 11186428
(2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine
CID 102415995
(3R,4R)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-3-ol
CID 58859609
(4aR,6S,8S,8aS)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 51055828
2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid
CID 66686373
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
[3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methyl benzoate
CID 14605865

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7S,8R,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol?
The IUPAC name of (4aR,6S,7S,8R,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol (CID 102255960) is (4aR,6S,7S,8R,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol.
What is the SMILES notation for (4aR,6S,7S,8R,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol?
The canonical SMILES for (4aR,6S,7S,8R,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol is O[C@@H]1[C@@H](OCc2ccccc2)[C@@H]2OC(c3ccccc3)OC[C@H]2C[C@@H]1OC[C@H]1OC=C[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (4aR,6S,7S,8R,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol?
The InChIKey is PWQOZOFOLNUZIX-QMHLZSENSA-N. The full InChI is InChI=1S/C41H44O8/c42-37-35(23-33-27-48-41(32-19-11-4-12-20-32)49-38(33)40(37)47-26-31-17-9-3-10-18-31)45-28-36-39(46-25-30-15-7-2-8-16-30)34(21-22-43-36)44-24-29-13-5-1-6-14-29/h1-22,33-42H,23-28H2/t33-,34-,35+,36-,37+,38-,39+,40-,41?/m1/s1.
What are the key properties of (4aR,6S,7S,8R,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol?
(4aR,6S,7S,8R,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol has a molecular weight of 664.80 g/mol, XLogP of 6.54, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7S,8R,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol is sourced from PubChem (CID 102255960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).