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

C38H42O6S — CID 102499855

IUPAC(2R,3S,4R,4aS,10bR)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
SMILESCC(C)(C)c1ccc2c(c1)[C@@H]1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1CS2(=O)=O
InChIInChI=1S/C38H42O6S/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/h4-21,32-33,35-37H,22-26H2,1-3H3/t32-,33+,35-,36+,37+/m0/s1
InChIKeyXQPGLZYYVANGHO-OJOYEBPYSA-N
MW626.82 g/mol
LogP7.22
Rot. Bonds10

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

(2R,3S,4R,4aS,10bR)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide (PubChem CID 102499855) has the molecular formula C38H42O6S and a molecular weight of 626.82 g/mol. Its IUPAC name is (2R,3S,4R,4aS,10bR)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide.

Molecular Properties

Compound Name(2R,3S,4R,4aS,10bR)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
PubChem CID102499855
Molecular FormulaC38H42O6S
Molecular Weight626.82 g/mol
Exact Mass626.27
IUPAC Name(2R,3S,4R,4aS,10bR)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
SMILESCC(C)(C)c1ccc2c(c1)[C@@H]1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1CS2(=O)=O
InChIInChI=1S/C38H42O6S/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/h4-21,32-33,35-37H,22-26H2,1-3H3/t32-,33+,35-,36+,37+/m0/s1
InChIKeyXQPGLZYYVANGHO-OJOYEBPYSA-N
XLogP7.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.82
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,4aS,10bR)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide?
The IUPAC name of (2R,3S,4R,4aS,10bR)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide (CID 102499855) is (2R,3S,4R,4aS,10bR)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide.
What is the SMILES notation for (2R,3S,4R,4aS,10bR)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide?
The canonical SMILES for (2R,3S,4R,4aS,10bR)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide is CC(C)(C)c1ccc2c(c1)[C@@H]1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1CS2(=O)=O.
What is the InChIKey of (2R,3S,4R,4aS,10bR)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide?
The InChIKey is XQPGLZYYVANGHO-OJOYEBPYSA-N. The full InChI is InChI=1S/C38H42O6S/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/h4-21,32-33,35-37H,22-26H2,1-3H3/t32-,33+,35-,36+,37+/m0/s1.
What are the key properties of (2R,3S,4R,4aS,10bR)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide?
(2R,3S,4R,4aS,10bR)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide has a molecular weight of 626.82 g/mol, XLogP of 7.22, 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,10bR)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide is sourced from PubChem (CID 102499855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).