(6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C31H36O5S — CID 90276839

IUPAC(6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCc1ccc(C(C)(C)C)cc1S[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](O)C1OCc1ccccc1
InChIInChI=1S/C31H36O5S/c1-20-15-16-23(31(2,3)4)17-25(20)37-30-28(33-18-21-11-7-5-8-12-21)26(32)27-24(35-30)19-34-29(36-27)22-13-9-6-10-14-22/h5-17,24,26-30,32H,18-19H2,1-4H3/t24?,26-,27+,28?,29?,30-/m0/s1
InChIKeyOISZLUOUFARGED-PKVNZGMVSA-N
MW520.69 g/mol
LogP6.17
Rot. Bonds6

About (6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 90276839) has the molecular formula C31H36O5S and a molecular weight of 520.69 g/mol. Its IUPAC name is (6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID90276839
Molecular FormulaC31H36O5S
Molecular Weight520.69 g/mol
Exact Mass520.23
IUPAC Name(6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCc1ccc(C(C)(C)C)cc1S[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](O)C1OCc1ccccc1
InChIInChI=1S/C31H36O5S/c1-20-15-16-23(31(2,3)4)17-25(20)37-30-28(33-18-21-11-7-5-8-12-21)26(32)27-24(35-30)19-34-29(36-27)22-13-9-6-10-14-22/h5-17,24,26-30,32H,18-19H2,1-4H3/t24?,26-,27+,28?,29?,30-/m0/s1
InChIKeyOISZLUOUFARGED-PKVNZGMVSA-N
XLogP6.17
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.69
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol with MolForge

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Related Compounds

(6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;[(3S,4S,6S)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158793852
[(4aR,6S,7R,8S,8aR)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 118981769
(6S,8aR)-7,8-dibutoxy-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 130360680
6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 72975874
(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
(4aR,6R,7S,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102574503
(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
(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
(4aR,6R,7S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 90110876
(4aR,6R,7R,8S,8aR)-7-methylsulfanyl-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102161533
(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 101479255
(4aR,6S,7S,8S,8aR)-2-phenyl-8-phenylmethoxy-6,7-bis(phenylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102161523

Frequently Asked Questions

What is the IUPAC name of (6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 90276839) is (6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is Cc1ccc(C(C)(C)C)cc1S[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](O)C1OCc1ccccc1.
What is the InChIKey of (6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is OISZLUOUFARGED-PKVNZGMVSA-N. The full InChI is InChI=1S/C31H36O5S/c1-20-15-16-23(31(2,3)4)17-25(20)37-30-28(33-18-21-11-7-5-8-12-21)26(32)27-24(35-30)19-34-29(36-27)22-13-9-6-10-14-22/h5-17,24,26-30,32H,18-19H2,1-4H3/t24?,26-,27+,28?,29?,30-/m0/s1.
What are the key properties of (6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 520.69 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 90276839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).