(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

C28H30O5 — CID 167040724

IUPAC(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
SMILESCC1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H30O5/c1-20-25(29-17-21-11-5-2-6-12-21)27(30-18-22-13-7-3-8-14-22)26-24(32-20)19-31-28(33-26)23-15-9-4-10-16-23/h2-16,20,24-28H,17-19H2,1H3/t20?,24-,25+,26-,27-,28?/m1/s1
InChIKeyWNGOGAMGNZXSLV-OMORABTMSA-N
MW446.54 g/mol
LogP5.06
Rot. Bonds7

About (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

(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 (PubChem CID 167040724) has the molecular formula C28H30O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167040724
Molecular FormulaC28H30O5
Molecular Weight446.54 g/mol
Exact Mass446.21
IUPAC Name(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
SMILESCC1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H30O5/c1-20-25(29-17-21-11-5-2-6-12-21)27(30-18-22-13-7-3-8-14-22)26-24(32-20)19-31-28(33-26)23-15-9-4-10-16-23/h2-16,20,24-28H,17-19H2,1H3/t20?,24-,25+,26-,27-,28?/m1/s1
InChIKeyWNGOGAMGNZXSLV-OMORABTMSA-N
XLogP5.06
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(2R,4aR,6R,7R,8R,8aR)-2-(4-methoxyphenyl)-6-methyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97302296
(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
(1R,3R,5S,7S,8R,9S)-5-methyl-11-phenyl-8-phenylmethoxy-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecane
CID 102251540
(8S,8aS)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 173382281
(6S,8S,8aR)-7-azido-6-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 174181018
(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
(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
(6S,8R,8aS)-7,8-dimethyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 70822984
(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
(3aS,4S,6S,7R,7aR)-6-[[(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]-4-methyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
CID 102255236

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is WNGOGAMGNZXSLV-OMORABTMSA-N. The full InChI is InChI=1S/C28H30O5/c1-20-25(29-17-21-11-5-2-6-12-21)27(30-18-22-13-7-3-8-14-22)26-24(32-20)19-31-28(33-26)23-15-9-4-10-16-23/h2-16,20,24-28H,17-19H2,1H3/t20?,24-,25+,26-,27-,28?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.54 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167040724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).