(4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol

C27H27BrO6 — CID 175136140

IUPAC(4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol
SMILESO[C@]1(Br)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H27BrO6/c28-27(29)25(31-17-20-12-6-2-7-13-20)24(30-16-19-10-4-1-5-11-19)23-22(34-27)18-32-26(33-23)21-14-8-3-9-15-21/h1-15,22-26,29H,16-18H2/t22-,23-,24+,25-,26?,27+/m1/s1
InChIKeyXWTXKNOSQNQXJR-FFKPJQCGSA-N
MW527.41 g/mol
LogP4.71
Rot. Bonds7

About (4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol

(4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol (PubChem CID 175136140) has the molecular formula C27H27BrO6 and a molecular weight of 527.41 g/mol. Its IUPAC name is (4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol.

Molecular Properties

Compound Name(4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol
PubChem CID175136140
Molecular FormulaC27H27BrO6
Molecular Weight527.41 g/mol
Exact Mass526.10
IUPAC Name(4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol
SMILESO[C@]1(Br)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H27BrO6/c28-27(29)25(31-17-20-12-6-2-7-13-20)24(30-16-19-10-4-1-5-11-19)23-22(34-27)18-32-26(33-23)21-14-8-3-9-15-21/h1-15,22-26,29H,16-18H2/t22-,23-,24+,25-,26?,27+/m1/s1
InChIKeyXWTXKNOSQNQXJR-FFKPJQCGSA-N
XLogP4.71
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol with MolForge

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Launch Full Analysis

Related Compounds

(4aR,6S,7R,8S,8aR)-6-ethyl-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol
CID 101067634
(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
(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)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71013745
(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,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
(4aR,6R,7S,8R,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101141629
(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
(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
6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 72975874
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol?
The IUPAC name of (4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol (CID 175136140) is (4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol.
What is the SMILES notation for (4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol?
The canonical SMILES for (4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol is O[C@]1(Br)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol?
The InChIKey is XWTXKNOSQNQXJR-FFKPJQCGSA-N. The full InChI is InChI=1S/C27H27BrO6/c28-27(29)25(31-17-20-12-6-2-7-13-20)24(30-16-19-10-4-1-5-11-19)23-22(34-27)18-32-26(33-23)21-14-8-3-9-15-21/h1-15,22-26,29H,16-18H2/t22-,23-,24+,25-,26?,27+/m1/s1.
What are the key properties of (4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol?
(4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol has a molecular weight of 527.41 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol is sourced from PubChem (CID 175136140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).