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

C38H43NO5S — CID 162647759

IUPAC(2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-6-imino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
SMILES[H]N=[S@@]1(=O)C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C38H43NO5S/c1-38(2,3)30-19-20-34-31(21-30)35-32(26-45(34,39)40)36(42-23-28-15-9-5-10-16-28)37(43-24-29-17-11-6-12-18-29)33(44-35)25-41-22-27-13-7-4-8-14-27/h4-21,32-33,35-37,39H,22-26H2,1-3H3/t32-,33+,35+,36+,37+,45+/m0/s1
InChIKeyGXANPYLDZAABFF-RHNXXAJVSA-N
MW625.83 g/mol
LogP7.85
Rot. Bonds10

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

(2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-6-imino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide (PubChem CID 162647759) has the molecular formula C38H43NO5S and a molecular weight of 625.83 g/mol. Its IUPAC name is (2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-6-imino-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,6R,10bS)-9-tert-butyl-6-imino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
PubChem CID162647759
Molecular FormulaC38H43NO5S
Molecular Weight625.83 g/mol
Exact Mass625.29
IUPAC Name(2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-6-imino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
SMILES[H]N=[S@@]1(=O)C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C38H43NO5S/c1-38(2,3)30-19-20-34-31(21-30)35-32(26-45(34,39)40)36(42-23-28-15-9-5-10-16-28)37(43-24-29-17-11-6-12-18-29)33(44-35)25-41-22-27-13-7-4-8-14-27/h4-21,32-33,35-37,39H,22-26H2,1-3H3/t32-,33+,35+,36+,37+,45+/m0/s1
InChIKeyGXANPYLDZAABFF-RHNXXAJVSA-N
XLogP7.85
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.83
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-6-imino-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,6R,10bS)-9-tert-butyl-6-imino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide (CID 162647759) is (2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-6-imino-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,6R,10bS)-9-tert-butyl-6-imino-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,6R,10bS)-9-tert-butyl-6-imino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide is [H]N=[S@@]1(=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,6R,10bS)-9-tert-butyl-6-imino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide?
The InChIKey is GXANPYLDZAABFF-RHNXXAJVSA-N. The full InChI is InChI=1S/C38H43NO5S/c1-38(2,3)30-19-20-34-31(21-30)35-32(26-45(34,39)40)36(42-23-28-15-9-5-10-16-28)37(43-24-29-17-11-6-12-18-29)33(44-35)25-41-22-27-13-7-4-8-14-27/h4-21,32-33,35-37,39H,22-26H2,1-3H3/t32-,33+,35+,36+,37+,45+/m0/s1.
What are the key properties of (2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-6-imino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide?
(2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-6-imino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide has a molecular weight of 625.83 g/mol, XLogP of 7.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-6-imino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide is sourced from PubChem (CID 162647759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).