(2R,3S,4R,4aR,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran

C35H36O4S — CID 102499795

IUPAC(2R,3S,4R,4aR,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
SMILESCc1cccc2c1SC[C@H]1[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]21
InChIInChI=1S/C35H36O4S/c1-25-12-11-19-29-32-30(24-40-35(25)29)33(37-21-27-15-7-3-8-16-27)34(38-22-28-17-9-4-10-18-28)31(39-32)23-36-20-26-13-5-2-6-14-26/h2-19,30-34H,20-24H2,1H3/t30-,31-,32+,33-,34-/m1/s1
InChIKeyGMKQGLKULBGDIP-BGSSSCFASA-N
MW552.74 g/mol
LogP7.54
Rot. Bonds10

About (2R,3S,4R,4aR,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran

(2R,3S,4R,4aR,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran (PubChem CID 102499795) has the molecular formula C35H36O4S and a molecular weight of 552.74 g/mol. Its IUPAC name is (2R,3S,4R,4aR,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran.

Molecular Properties

Compound Name(2R,3S,4R,4aR,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
PubChem CID102499795
Molecular FormulaC35H36O4S
Molecular Weight552.74 g/mol
Exact Mass552.23
IUPAC Name(2R,3S,4R,4aR,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
SMILESCc1cccc2c1SC[C@H]1[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]21
InChIInChI=1S/C35H36O4S/c1-25-12-11-19-29-32-30(24-40-35(25)29)33(37-21-27-15-7-3-8-16-27)34(38-22-28-17-9-4-10-18-28)31(39-32)23-36-20-26-13-5-2-6-14-26/h2-19,30-34H,20-24H2,1H3/t30-,31-,32+,33-,34-/m1/s1
InChIKeyGMKQGLKULBGDIP-BGSSSCFASA-N
XLogP7.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,4aR,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran with MolForge

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Related Compounds

(2R,3S,4R,4aS,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499847
2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 23080574
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene
CID 118715649
(1S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane
CID 15318553
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,3R,4S,5R)-2-bromo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102041526
(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol
CID 102407549
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,4aR,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran?
The IUPAC name of (2R,3S,4R,4aR,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran (CID 102499795) is (2R,3S,4R,4aR,10bR)-7-methyl-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,4aR,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran?
The canonical SMILES for (2R,3S,4R,4aR,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran is Cc1cccc2c1SC[C@H]1[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]21.
What is the InChIKey of (2R,3S,4R,4aR,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran?
The InChIKey is GMKQGLKULBGDIP-BGSSSCFASA-N. The full InChI is InChI=1S/C35H36O4S/c1-25-12-11-19-29-32-30(24-40-35(25)29)33(37-21-27-15-7-3-8-16-27)34(38-22-28-17-9-4-10-18-28)31(39-32)23-36-20-26-13-5-2-6-14-26/h2-19,30-34H,20-24H2,1H3/t30-,31-,32+,33-,34-/m1/s1.
What are the key properties of (2R,3S,4R,4aR,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran?
(2R,3S,4R,4aR,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran has a molecular weight of 552.74 g/mol, XLogP of 7.54, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,4aR,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran is sourced from PubChem (CID 102499795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).