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

C38H42O5S — CID 118715661

IUPAC(2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1C[S@]2=O
InChIInChI=1S/C38H42O5S/c1-38(2,3)30-19-20-34-31(21-30)35-32(26-44(34)39)36(41-23-28-15-9-5-10-16-28)37(42-24-29-17-11-6-12-18-29)33(43-35)25-40-22-27-13-7-4-8-14-27/h4-21,32-33,35-37H,22-26H2,1-3H3/t32-,33+,35+,36+,37+,44+/m0/s1
InChIKeyRXFAHKLWPNPNLF-DHNWLGSSSA-N
MW610.82 g/mol
LogP7.55
Rot. Bonds10

About (2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-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-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide (PubChem CID 118715661) has the molecular formula C38H42O5S and a molecular weight of 610.82 g/mol. Its IUPAC name is (2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-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-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
PubChem CID118715661
Molecular FormulaC38H42O5S
Molecular Weight610.82 g/mol
Exact Mass610.28
IUPAC Name(2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1C[S@]2=O
InChIInChI=1S/C38H42O5S/c1-38(2,3)30-19-20-34-31(21-30)35-32(26-44(34)39)36(41-23-28-15-9-5-10-16-28)37(42-24-29-17-11-6-12-18-29)33(43-35)25-40-22-27-13-7-4-8-14-27/h4-21,32-33,35-37H,22-26H2,1-3H3/t32-,33+,35+,36+,37+,44+/m0/s1
InChIKeyRXFAHKLWPNPNLF-DHNWLGSSSA-N
XLogP7.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.82
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-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-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-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide (CID 118715661) is (2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-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-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-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide is CC(C)(C)c1ccc2c(c1)[C@H]1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1C[S@]2=O.
What is the InChIKey of (2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide?
The InChIKey is RXFAHKLWPNPNLF-DHNWLGSSSA-N. The full InChI is InChI=1S/C38H42O5S/c1-38(2,3)30-19-20-34-31(21-30)35-32(26-44(34)39)36(41-23-28-15-9-5-10-16-28)37(42-24-29-17-11-6-12-18-29)33(43-35)25-40-22-27-13-7-4-8-14-27/h4-21,32-33,35-37H,22-26H2,1-3H3/t32-,33+,35+,36+,37+,44+/m0/s1.
What are the key properties of (2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-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-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide has a molecular weight of 610.82 g/mol, XLogP of 7.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide is sourced from PubChem (CID 118715661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).