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

C35H36O5S — CID 118715659

IUPAC(2R,3S,4R,4aS,6R,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
SMILESCc1ccc2c(c1)[C@H]1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1C[S@]2=O
InChIInChI=1S/C35H36O5S/c1-25-17-18-32-29(19-25)33-30(24-41(32)36)34(38-21-27-13-7-3-8-14-27)35(39-22-28-15-9-4-10-16-28)31(40-33)23-37-20-26-11-5-2-6-12-26/h2-19,30-31,33-35H,20-24H2,1H3/t30-,31+,33+,34+,35+,41+/m0/s1
InChIKeyOMFZAGSVVYZTNA-FPXOXZTKSA-N
MW568.74 g/mol
LogP6.56
Rot. Bonds10

About (2R,3S,4R,4aS,6R,10bS)-9-methyl-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-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide (PubChem CID 118715659) has the molecular formula C35H36O5S and a molecular weight of 568.74 g/mol. Its IUPAC name is (2R,3S,4R,4aS,6R,10bS)-9-methyl-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-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
PubChem CID118715659
Molecular FormulaC35H36O5S
Molecular Weight568.74 g/mol
Exact Mass568.23
IUPAC Name(2R,3S,4R,4aS,6R,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
SMILESCc1ccc2c(c1)[C@H]1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1C[S@]2=O
InChIInChI=1S/C35H36O5S/c1-25-17-18-32-29(19-25)33-30(24-41(32)36)34(38-21-27-13-7-3-8-14-27)35(39-22-28-15-9-4-10-16-28)31(40-33)23-37-20-26-11-5-2-6-12-26/h2-19,30-31,33-35H,20-24H2,1H3/t30-,31+,33+,34+,35+,41+/m0/s1
InChIKeyOMFZAGSVVYZTNA-FPXOXZTKSA-N
XLogP6.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,4aS,6R,10bS)-9-methyl-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-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide (CID 118715659) is (2R,3S,4R,4aS,6R,10bS)-9-methyl-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-methyl-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-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide is Cc1ccc2c(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-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide?
The InChIKey is OMFZAGSVVYZTNA-FPXOXZTKSA-N. The full InChI is InChI=1S/C35H36O5S/c1-25-17-18-32-29(19-25)33-30(24-41(32)36)34(38-21-27-13-7-3-8-14-27)35(39-22-28-15-9-4-10-16-28)31(40-33)23-37-20-26-11-5-2-6-12-26/h2-19,30-31,33-35H,20-24H2,1H3/t30-,31+,33+,34+,35+,41+/m0/s1.
What are the key properties of (2R,3S,4R,4aS,6R,10bS)-9-methyl-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-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide has a molecular weight of 568.74 g/mol, XLogP of 6.56, 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-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide is sourced from PubChem (CID 118715659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).