(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

C59H74O9S2 — CID 158793852

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;[(3S,4S,6S)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate

(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 (PubChem CID 158793852) has the molecular formula C59H74O9S2 and a molecular weight of 991.37 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;[(3S,4S,6S)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate.

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;[(3S,4S,6S)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate
• PubChem CID: 158793852
• Molecular Formula: C59H74O9S2
• Molecular Weight: 991.37 g/mol
• Exact Mass: 990.48
• 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;[(3S,4S,6S)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](Sc2cc(C(C)(C)C)ccc2C)C(OCc2ccccc2)[C@@H](C)[C@@H]1C.Cc1ccc(C(C)(C)C)cc1S[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](O)C1OCc1ccccc1
• InChI: InChI=1S/C31H36O5S.C28H38O4S/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;1-18-13-14-23(28(5,6)7)15-25(18)33-27-26(31-16-22-11-9-8-10-12-22)20(3)19(2)24(32-27)17-30-21(4)29/h5-17,24,26-30,32H,18-19H2,1-4H3;8-15,19-20,24,26-27H,16-17H2,1-7H3/t24?,26-,27+,28?,29?,30-;19-,20-,24?,26?,27-/m00/s1
• InChIKey: ISPSVOOFTSXRID-WDJWUDDCSA-N
• XLogP: 12.70
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.37
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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;[(3S,4S,6S)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate?

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;[(3S,4S,6S)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate (CID 158793852) 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;[(3S,4S,6S)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate.

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;[(3S,4S,6S)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate?

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;[(3S,4S,6S)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Sc2cc(C(C)(C)C)ccc2C)C(OCc2ccccc2)[C@@H](C)[C@@H]1C.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;[(3S,4S,6S)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate?

The InChIKey is ISPSVOOFTSXRID-WDJWUDDCSA-N. The full InChI is InChI=1S/C31H36O5S.C28H38O4S/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;1-18-13-14-23(28(5,6)7)15-25(18)33-27-26(31-16-22-11-9-8-10-12-22)20(3)19(2)24(32-27)17-30-21(4)29/h5-17,24,26-30,32H,18-19H2,1-4H3;8-15,19-20,24,26-27H,16-17H2,1-7H3/t24?,26-,27+,28?,29?,30-;19-,20-,24?,26?,27-/m00/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;[(3S,4S,6S)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate?

(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 has a molecular weight of 991.37 g/mol, XLogP of 12.70, 13 rotatable bonds, 1 hydrogen bond donors, and 11 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;[(3S,4S,6S)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 158793852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).