(2R,3S,4R,4aS,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide

C35H36O6S — CID 102499854

IUPAC(2R,3S,4R,4aS,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
SMILESCc1cccc2c1S(=O)(=O)C[C@@H]1[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]21
InChIInChI=1S/C35H36O6S/c1-25-12-11-19-29-32-30(24-42(36,37)35(25)29)33(39-21-27-15-7-3-8-16-27)34(40-22-28-17-9-4-10-18-28)31(41-32)23-38-20-26-13-5-2-6-14-26/h2-19,30-34H,20-24H2,1H3/t30-,31+,32-,33+,34+/m0/s1
InChIKeyGGGSHFHKCQXIRH-IWJWPENGSA-N
MW584.73 g/mol
LogP6.23
Rot. Bonds10

About (2R,3S,4R,4aS,10bR)-7-methyl-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)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide (PubChem CID 102499854) has the molecular formula C35H36O6S and a molecular weight of 584.73 g/mol. Its IUPAC name is (2R,3S,4R,4aS,10bR)-7-methyl-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)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
PubChem CID102499854
Molecular FormulaC35H36O6S
Molecular Weight584.73 g/mol
Exact Mass584.22
IUPAC Name(2R,3S,4R,4aS,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
SMILESCc1cccc2c1S(=O)(=O)C[C@@H]1[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]21
InChIInChI=1S/C35H36O6S/c1-25-12-11-19-29-32-30(24-42(36,37)35(25)29)33(39-21-27-15-7-3-8-16-27)34(40-22-28-17-9-4-10-18-28)31(41-32)23-38-20-26-13-5-2-6-14-26/h2-19,30-34H,20-24H2,1H3/t30-,31+,32-,33+,34+/m0/s1
InChIKeyGGGSHFHKCQXIRH-IWJWPENGSA-N
XLogP6.23
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4R,4aS,10bR)-7-methyl-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)-7-methyl-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)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide (CID 102499854) is (2R,3S,4R,4aS,10bR)-7-methyl-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)-7-methyl-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)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide is Cc1cccc2c1S(=O)(=O)C[C@@H]1[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]21.
What is the InChIKey of (2R,3S,4R,4aS,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide?
The InChIKey is GGGSHFHKCQXIRH-IWJWPENGSA-N. The full InChI is InChI=1S/C35H36O6S/c1-25-12-11-19-29-32-30(24-42(36,37)35(25)29)33(39-21-27-15-7-3-8-16-27)34(40-22-28-17-9-4-10-18-28)31(41-32)23-38-20-26-13-5-2-6-14-26/h2-19,30-34H,20-24H2,1H3/t30-,31+,32-,33+,34+/m0/s1.
What are the key properties of (2R,3S,4R,4aS,10bR)-7-methyl-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)-7-methyl-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 584.73 g/mol, XLogP of 6.23, 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)-7-methyl-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 102499854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).