(4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine

C21H22O5 — CID 101011075

IUPAC(4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2C=C1OCc1ccccc1
InChIInChI=1S/C21H22O5/c1-22-21-18(23-13-15-8-4-2-5-9-15)12-17-19(26-21)14-24-20(25-17)16-10-6-3-7-11-16/h2-12,17,19-21H,13-14H2,1H3/t17-,19+,20?,21-/m0/s1
InChIKeyZPGHYRCZZVKAGU-KITQWDANSA-N
MW354.40 g/mol
LogP3.57
Rot. Bonds5

About (4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine

(4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine (PubChem CID 101011075) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
PubChem CID101011075
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2C=C1OCc1ccccc1
InChIInChI=1S/C21H22O5/c1-22-21-18(23-13-15-8-4-2-5-9-15)12-17-19(26-21)14-24-20(25-17)16-10-6-3-7-11-16/h2-12,17,19-21H,13-14H2,1H3/t17-,19+,20?,21-/m0/s1
InChIKeyZPGHYRCZZVKAGU-KITQWDANSA-N
XLogP3.57
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10571031
N-[(2S,4aR,6S,8aS)-2-phenyl-6-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 39355383
(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde
CID 14055354
(4aR,6S,8aS)-2-phenyl-6-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 51063373
(4aR,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 67157648
(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
(2R,4aR,6S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 129388590
4-methyl-2-phenyl-1,3-dioxolane;phenylmethoxymethylbenzene
CID 175322944
(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
2-phenyl-6,8-bis(phenylmethoxy)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one
CID 58092363
(4aR,6R,7S,8aR)-8,8-difluoro-6-methoxy-2-phenyl-7-phenylmethoxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 14864651
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine (CID 101011075) is (4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2C=C1OCc1ccccc1.
What is the InChIKey of (4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is ZPGHYRCZZVKAGU-KITQWDANSA-N. The full InChI is InChI=1S/C21H22O5/c1-22-21-18(23-13-15-8-4-2-5-9-15)12-17-19(26-21)14-24-20(25-17)16-10-6-3-7-11-16/h2-12,17,19-21H,13-14H2,1H3/t17-,19+,20?,21-/m0/s1.
What are the key properties of (4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
(4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 354.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 101011075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).