(4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C37H42O6 — CID 101035383

IUPAC(4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H](OC34CC5CC(CC(C5)C3)C4)O[C@@H]3COC(c4ccccc4)O[C@@H]23)cc1
InChIInChI=1S/C37H42O6/c1-4-10-25(11-5-1)22-38-33-32-31(24-40-35(42-32)30-14-8-3-9-15-30)41-36(34(33)39-23-26-12-6-2-7-13-26)43-37-19-27-16-28(20-37)18-29(17-27)21-37/h1-15,27-29,31-36H,16-24H2/t27?,28?,29?,31-,32-,33+,34-,35?,36-,37?/m1/s1
InChIKeyTYGQBZPYTXIGBY-SMCFVOEISA-N
MW582.74 g/mol
LogP6.98
Rot. Bonds9

About (4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 101035383) has the molecular formula C37H42O6 and a molecular weight of 582.74 g/mol. Its IUPAC name is (4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID101035383
Molecular FormulaC37H42O6
Molecular Weight582.74 g/mol
Exact Mass582.30
IUPAC Name(4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H](OC34CC5CC(CC(C5)C3)C4)O[C@@H]3COC(c4ccccc4)O[C@@H]23)cc1
InChIInChI=1S/C37H42O6/c1-4-10-25(11-5-1)22-38-33-32-31(24-40-35(42-32)30-14-8-3-9-15-30)41-36(34(33)39-23-26-12-6-2-7-13-26)43-37-19-27-16-28(20-37)18-29(17-27)21-37/h1-15,27-29,31-36H,16-24H2/t27?,28?,29?,31-,32-,33+,34-,35?,36-,37?/m1/s1
InChIKeyTYGQBZPYTXIGBY-SMCFVOEISA-N
XLogP6.98
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.74
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Related Compounds

(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
(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,4aR,6S,7S,8S,8aR)-6-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10509570
(4aR,7S,8R,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167040724
(6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71013745
(6R,8S,8aS)-6-methoxy-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 59269860
[4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane
CID 102425032
(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
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(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
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(1R,3R,5S,7S,8R,9S)-5-methyl-11-phenyl-8-phenylmethoxy-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecane
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(2S,4aR,7R,8S,8aS)-6-cyclohexyloxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10951566

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 101035383) is (4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is c1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H](OC34CC5CC(CC(C5)C3)C4)O[C@@H]3COC(c4ccccc4)O[C@@H]23)cc1.
What is the InChIKey of (4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is TYGQBZPYTXIGBY-SMCFVOEISA-N. The full InChI is InChI=1S/C37H42O6/c1-4-10-25(11-5-1)22-38-33-32-31(24-40-35(42-32)30-14-8-3-9-15-30)41-36(34(33)39-23-26-12-6-2-7-13-26)43-37-19-27-16-28(20-37)18-29(17-27)21-37/h1-15,27-29,31-36H,16-24H2/t27?,28?,29?,31-,32-,33+,34-,35?,36-,37?/m1/s1.
What are the key properties of (4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 582.74 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 101035383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).