(2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C27H28O5S — CID 71653349

IUPAC(2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESCc1ccc(S[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C27H28O5S/c1-18-12-14-21(15-13-18)33-27-23(28)25(29-16-19-8-4-2-5-9-19)24-22(31-27)17-30-26(32-24)20-10-6-3-7-11-20/h2-15,22-28H,16-17H2,1H3/t22-,23+,24-,25-,26-,27-/m1/s1
InChIKeyGCPPRORVHZAYTG-BLQNYSDHSA-N
MW464.58 g/mol
LogP4.87
Rot. Bonds6

About (2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 71653349) has the molecular formula C27H28O5S and a molecular weight of 464.58 g/mol. Its IUPAC name is (2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID71653349
Molecular FormulaC27H28O5S
Molecular Weight464.58 g/mol
Exact Mass464.17
IUPAC Name(2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESCc1ccc(S[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C27H28O5S/c1-18-12-14-21(15-13-18)33-27-23(28)25(29-16-19-8-4-2-5-9-19)24-22(31-27)17-30-26(32-24)20-10-6-3-7-11-20/h2-15,22-28H,16-17H2,1H3/t22-,23+,24-,25-,26-,27-/m1/s1
InChIKeyGCPPRORVHZAYTG-BLQNYSDHSA-N
XLogP4.87
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 13871607
(6R,7R,8aR)-8-Benzyloxy-6-methoxy-2-phenyl-hexahydro-pyrano[3,2-d][1,3]dioxin-7-ol
CID 44294950
7,8-Bis-benzyloxy-6-hydroxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312485
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5R,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101442
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101443
4-Methoxy-3-(4-methylphenyl)sulfonyloxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 273724
7-Benzyloxy-6-benzyloxymethyl-8-hydroxy-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312564
2-[2-Benzyloxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]sulfanyl-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
CID 455955
(2R,6R,7S,8R)-8-benzyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 493775
O-(8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) benzenecarbothioate
CID 402865
O-(7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) benzenecarbothioate
CID 402866
2-Ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane
CID 164680044

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 71653349) is (2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is Cc1ccc(S[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2O)cc1.
What is the InChIKey of (2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is GCPPRORVHZAYTG-BLQNYSDHSA-N. The full InChI is InChI=1S/C27H28O5S/c1-18-12-14-21(15-13-18)33-27-23(28)25(29-16-19-8-4-2-5-9-19)24-22(31-27)17-30-26(32-24)20-10-6-3-7-11-20/h2-15,22-28H,16-17H2,1H3/t22-,23+,24-,25-,26-,27-/m1/s1.
What are the key properties of (2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
(2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 464.58 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 71653349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).