(4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine

C21H22O6S — CID 102478397

IUPAC(4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@H]1C=C(S(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C21H22O6S/c1-14-8-10-16(11-9-14)28(22,23)18-12-19(24-2)26-17-13-25-21(27-20(17)18)15-6-4-3-5-7-15/h3-12,17,19-21H,13H2,1-2H3/t17-,19-,20-,21?/m1/s1
InChIKeyPDPCCCPIFRSAKA-VUHOJNHNSA-N
MW402.47 g/mol
LogP3.14
Rot. Bonds4

About (4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine

(4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine (PubChem CID 102478397) has the molecular formula C21H22O6S and a molecular weight of 402.47 g/mol. Its IUPAC name is (4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
PubChem CID102478397
Molecular FormulaC21H22O6S
Molecular Weight402.47 g/mol
Exact Mass402.11
IUPAC Name(4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@H]1C=C(S(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C21H22O6S/c1-14-8-10-16(11-9-14)28(22,23)18-12-19(24-2)26-17-13-25-21(27-20(17)18)15-6-4-3-5-7-15/h3-12,17,19-21H,13H2,1-2H3/t17-,19-,20-,21?/m1/s1
InChIKeyPDPCCCPIFRSAKA-VUHOJNHNSA-N
XLogP3.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,4aS,6S,7R,8S,8aR)-6-methoxy-7-(4-methylphenyl)sulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 98547400
[(2S,4aR,6R,7R,8S,8aR)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate
CID 124525780
(E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one
CID 11047001
(4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 101253671
[(2S,4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 71489983
(4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol
CID 11812109
(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-N-propan-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 44634347
(8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 45049154
(2S,6R)-2-methyl-5-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyran
CID 134941880
[(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 98548450
[(6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 89038043
1-[(2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
CID 10742591

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine (CID 102478397) is (4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine is CO[C@H]1C=C(S(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(c3ccccc3)OC[C@H]2O1.
What is the InChIKey of (4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is PDPCCCPIFRSAKA-VUHOJNHNSA-N. The full InChI is InChI=1S/C21H22O6S/c1-14-8-10-16(11-9-14)28(22,23)18-12-19(24-2)26-17-13-25-21(27-20(17)18)15-6-4-3-5-7-15/h3-12,17,19-21H,13H2,1-2H3/t17-,19-,20-,21?/m1/s1.
What are the key properties of (4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
(4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 402.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 102478397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).