2-(benzenesulfonylmethyl)-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C29H32O8S — CID 73086019

IUPAC2-(benzenesulfonylmethyl)-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCOC1OC2COC(CS(=O)(=O)c3ccccc3)OC2C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C29H32O8S/c1-32-29-28(35-18-22-13-7-3-8-14-22)27(34-17-21-11-5-2-6-12-21)26-24(36-29)19-33-25(37-26)20-38(30,31)23-15-9-4-10-16-23/h2-16,24-29H,17-20H2,1H3
InChIKeyZAJBIJVVVZTBLB-UHFFFAOYSA-N
MW540.63 g/mol
LogP3.74
Rot. Bonds10

About 2-(benzenesulfonylmethyl)-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

2-(benzenesulfonylmethyl)-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 73086019) has the molecular formula C29H32O8S and a molecular weight of 540.63 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID73086019
Molecular FormulaC29H32O8S
Molecular Weight540.63 g/mol
Exact Mass540.18
IUPAC Name2-(benzenesulfonylmethyl)-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCOC1OC2COC(CS(=O)(=O)c3ccccc3)OC2C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C29H32O8S/c1-32-29-28(35-18-22-13-7-3-8-14-22)27(34-17-21-11-5-2-6-12-21)26-24(36-29)19-33-25(37-26)20-38(30,31)23-15-9-4-10-16-23/h2-16,24-29H,17-20H2,1H3
InChIKeyZAJBIJVVVZTBLB-UHFFFAOYSA-N
XLogP3.74
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.63
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 10077178
Methyl 4,6-O-benzylidene-2,3-bis-O-((4-methylphenyl)sulfonyl)hexopyranoside
CID 360949
4-Methoxy-3-(4-methylphenyl)sulfonyloxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 273724
[4-(2,6-Diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-phenyl-1,3-dioxan-5-yl] methanesulfonate
CID 251716
2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
CID 3081659
Phenyl bzac4Glu
CID 16131344
[(2R,4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate
CID 134937819
[(6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate
CID 135030861
2-Ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane
CID 164680044
[2-(2,6-Diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
CID 242993
[8-(Hydroxymethyl)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl 4-methylbenzenesulfonate
CID 345996
4-[Bis(propylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 434968

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of 2-(benzenesulfonylmethyl)-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 73086019) is 2-(benzenesulfonylmethyl)-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for 2-(benzenesulfonylmethyl)-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is COC1OC2COC(CS(=O)(=O)c3ccccc3)OC2C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is ZAJBIJVVVZTBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O8S/c1-32-29-28(35-18-22-13-7-3-8-14-22)27(34-17-21-11-5-2-6-12-21)26-24(36-29)19-33-25(37-26)20-38(30,31)23-15-9-4-10-16-23/h2-16,24-29H,17-20H2,1H3.
What are the key properties of 2-(benzenesulfonylmethyl)-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
2-(benzenesulfonylmethyl)-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 540.63 g/mol, XLogP of 3.74, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 73086019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).