(2R,3S,4R,4aS,10bS)-9-tert-butyl-6-methylimino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide

C39H45NO5S — CID 162653528

About (2R,3S,4R,4aS,10bS)-9-tert-butyl-6-methylimino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide

(2R,3S,4R,4aS,10bS)-9-tert-butyl-6-methylimino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide (PubChem CID 162653528) has the molecular formula C39H45NO5S and a molecular weight of 639.86 g/mol. Its IUPAC name is (2R,3S,4R,4aS,10bS)-9-tert-butyl-6-methylimino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide.

Molecular Properties

• Compound Name: (2R,3S,4R,4aS,10bS)-9-tert-butyl-6-methylimino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
• PubChem CID: 162653528
• Molecular Formula: C39H45NO5S
• Molecular Weight: 639.86 g/mol
• Exact Mass: 639.30
• IUPAC Name: (2R,3S,4R,4aS,10bS)-9-tert-butyl-6-methylimino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
• SMILES: CN=S1(=O)C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]2c2cc(C(C)(C)C)ccc21
• InChI: InChI=1S/C39H45NO5S/c1-39(2,3)31-20-21-35-32(22-31)36-33(27-46(35,41)40-4)37(43-24-29-16-10-6-11-17-29)38(44-25-30-18-12-7-13-19-30)34(45-36)26-42-23-28-14-8-5-9-15-28/h5-22,33-34,36-38H,23-27H2,1-4H3/t33-,34+,36+,37+,38+,46?/m0/s1
• InChIKey: FUSITRZRELAMJJ-OWHXNTCTSA-N
• XLogP: 7.90
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.86
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,4aS,10bS)-9-tert-butyl-6-methylimino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide?

The IUPAC name of (2R,3S,4R,4aS,10bS)-9-tert-butyl-6-methylimino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide (CID 162653528) is (2R,3S,4R,4aS,10bS)-9-tert-butyl-6-methylimino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide.

What is the SMILES notation for (2R,3S,4R,4aS,10bS)-9-tert-butyl-6-methylimino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide?

The canonical SMILES for (2R,3S,4R,4aS,10bS)-9-tert-butyl-6-methylimino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide is CN=S1(=O)C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]2c2cc(C(C)(C)C)ccc21.

What is the InChIKey of (2R,3S,4R,4aS,10bS)-9-tert-butyl-6-methylimino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide?

The InChIKey is FUSITRZRELAMJJ-OWHXNTCTSA-N. The full InChI is InChI=1S/C39H45NO5S/c1-39(2,3)31-20-21-35-32(22-31)36-33(27-46(35,41)40-4)37(43-24-29-16-10-6-11-17-29)38(44-25-30-18-12-7-13-19-30)34(45-36)26-42-23-28-14-8-5-9-15-28/h5-22,33-34,36-38H,23-27H2,1-4H3/t33-,34+,36+,37+,38+,46?/m0/s1.

What are the key properties of (2R,3S,4R,4aS,10bS)-9-tert-butyl-6-methylimino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide?

(2R,3S,4R,4aS,10bS)-9-tert-butyl-6-methylimino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide has a molecular weight of 639.86 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,4aS,10bS)-9-tert-butyl-6-methylimino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide is sourced from PubChem (CID 162653528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).