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

C38H42O4S — CID 118715647

IUPAC(2R,3S,4R,4aS,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1CS2
InChIInChI=1S/C38H42O4S/c1-38(2,3)30-19-20-34-31(21-30)35-32(26-43-34)36(40-23-28-15-9-5-10-16-28)37(41-24-29-17-11-6-12-18-29)33(42-35)25-39-22-27-13-7-4-8-14-27/h4-21,32-33,35-37H,22-26H2,1-3H3/t32-,33+,35+,36+,37+/m0/s1
InChIKeyRZZDQDSPQWJWNI-BHQPXCIASA-N
MW594.82 g/mol
LogP8.53
Rot. Bonds10

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

(2R,3S,4R,4aS,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran (PubChem CID 118715647) has the molecular formula C38H42O4S and a molecular weight of 594.82 g/mol. Its IUPAC name is (2R,3S,4R,4aS,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran.

Molecular Properties

Compound Name(2R,3S,4R,4aS,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
PubChem CID118715647
Molecular FormulaC38H42O4S
Molecular Weight594.82 g/mol
Exact Mass594.28
IUPAC Name(2R,3S,4R,4aS,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1CS2
InChIInChI=1S/C38H42O4S/c1-38(2,3)30-19-20-34-31(21-30)35-32(26-43-34)36(40-23-28-15-9-5-10-16-28)37(41-24-29-17-11-6-12-18-29)33(42-35)25-39-22-27-13-7-4-8-14-27/h4-21,32-33,35-37H,22-26H2,1-3H3/t32-,33+,35+,36+,37+/m0/s1
InChIKeyRZZDQDSPQWJWNI-BHQPXCIASA-N
XLogP8.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.82
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,4aS,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 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,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran?
The IUPAC name of (2R,3S,4R,4aS,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran (CID 118715647) is (2R,3S,4R,4aS,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran.
What is the SMILES notation for (2R,3S,4R,4aS,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran?
The canonical SMILES for (2R,3S,4R,4aS,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran is CC(C)(C)c1ccc2c(c1)[C@H]1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1CS2.
What is the InChIKey of (2R,3S,4R,4aS,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran?
The InChIKey is RZZDQDSPQWJWNI-BHQPXCIASA-N. The full InChI is InChI=1S/C38H42O4S/c1-38(2,3)30-19-20-34-31(21-30)35-32(26-43-34)36(40-23-28-15-9-5-10-16-28)37(41-24-29-17-11-6-12-18-29)33(42-35)25-39-22-27-13-7-4-8-14-27/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,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran?
(2R,3S,4R,4aS,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran has a molecular weight of 594.82 g/mol, XLogP of 8.53, 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,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran is sourced from PubChem (CID 118715647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).