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

C35H36O7S — CID 102499852

IUPAC(2R,3S,4R,4aS,10bR)-9-methoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
SMILESCOc1ccc2c(c1)[C@@H]1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1CS2(=O)=O
InChIInChI=1S/C35H36O7S/c1-38-28-17-18-32-29(19-28)33-30(24-43(32,36)37)34(40-21-26-13-7-3-8-14-26)35(41-22-27-15-9-4-10-16-27)31(42-33)23-39-20-25-11-5-2-6-12-25/h2-19,30-31,33-35H,20-24H2,1H3/t30-,31+,33-,34+,35+/m0/s1
InChIKeySZDXBPRRYVPAME-XFSKCSSNSA-N
MW600.73 g/mol
LogP5.93
Rot. Bonds11

About (2R,3S,4R,4aS,10bR)-9-methoxy-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-methoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide (PubChem CID 102499852) has the molecular formula C35H36O7S and a molecular weight of 600.73 g/mol. Its IUPAC name is (2R,3S,4R,4aS,10bR)-9-methoxy-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-methoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
PubChem CID102499852
Molecular FormulaC35H36O7S
Molecular Weight600.73 g/mol
Exact Mass600.22
IUPAC Name(2R,3S,4R,4aS,10bR)-9-methoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
SMILESCOc1ccc2c(c1)[C@@H]1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1CS2(=O)=O
InChIInChI=1S/C35H36O7S/c1-38-28-17-18-32-29(19-28)33-30(24-43(32,36)37)34(40-21-26-13-7-3-8-14-26)35(41-22-27-15-9-4-10-16-27)31(42-33)23-39-20-25-11-5-2-6-12-25/h2-19,30-31,33-35H,20-24H2,1H3/t30-,31+,33-,34+,35+/m0/s1
InChIKeySZDXBPRRYVPAME-XFSKCSSNSA-N
XLogP5.93
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,4aS,10bR)-9-methoxy-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-methoxy-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-methoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide (CID 102499852) is (2R,3S,4R,4aS,10bR)-9-methoxy-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-methoxy-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-methoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide is COc1ccc2c(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-methoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide?
The InChIKey is SZDXBPRRYVPAME-XFSKCSSNSA-N. The full InChI is InChI=1S/C35H36O7S/c1-38-28-17-18-32-29(19-28)33-30(24-43(32,36)37)34(40-21-26-13-7-3-8-14-26)35(41-22-27-15-9-4-10-16-27)31(42-33)23-39-20-25-11-5-2-6-12-25/h2-19,30-31,33-35H,20-24H2,1H3/t30-,31+,33-,34+,35+/m0/s1.
What are the key properties of (2R,3S,4R,4aS,10bR)-9-methoxy-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-methoxy-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 600.73 g/mol, XLogP of 5.93, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,4aS,10bR)-9-methoxy-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 102499852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).