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

C35H36O6S — CID 102499846

IUPAC(2R,3S,4R,4aS,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
SMILESCc1ccc2c(c1)[C@H]1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1CS2(=O)=O
InChIInChI=1S/C35H36O6S/c1-25-17-18-32-29(19-25)33-30(24-42(32,36)37)34(39-21-27-13-7-3-8-14-27)35(40-22-28-15-9-4-10-16-28)31(41-33)23-38-20-26-11-5-2-6-12-26/h2-19,30-31,33-35H,20-24H2,1H3/t30-,31+,33+,34+,35+/m0/s1
InChIKeyWUGJLMHCPWGIQJ-AJZZTTCSSA-N
MW584.73 g/mol
LogP6.23
Rot. Bonds10

About (2R,3S,4R,4aS,10bS)-9-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,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide (PubChem CID 102499846) has the molecular formula C35H36O6S and a molecular weight of 584.73 g/mol. Its IUPAC name is (2R,3S,4R,4aS,10bS)-9-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,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
PubChem CID102499846
Molecular FormulaC35H36O6S
Molecular Weight584.73 g/mol
Exact Mass584.22
IUPAC Name(2R,3S,4R,4aS,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
SMILESCc1ccc2c(c1)[C@H]1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1CS2(=O)=O
InChIInChI=1S/C35H36O6S/c1-25-17-18-32-29(19-25)33-30(24-42(32,36)37)34(39-21-27-13-7-3-8-14-27)35(40-22-28-15-9-4-10-16-28)31(41-33)23-38-20-26-11-5-2-6-12-26/h2-19,30-31,33-35H,20-24H2,1H3/t30-,31+,33+,34+,35+/m0/s1
InChIKeyWUGJLMHCPWGIQJ-AJZZTTCSSA-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,10bS)-9-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,10bS)-9-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,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide (CID 102499846) is (2R,3S,4R,4aS,10bS)-9-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,10bS)-9-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,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide is Cc1ccc2c(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,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide?
The InChIKey is WUGJLMHCPWGIQJ-AJZZTTCSSA-N. The full InChI is InChI=1S/C35H36O6S/c1-25-17-18-32-29(19-25)33-30(24-42(32,36)37)34(39-21-27-13-7-3-8-14-27)35(40-22-28-15-9-4-10-16-28)31(41-33)23-38-20-26-11-5-2-6-12-26/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,10bS)-9-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,10bS)-9-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,10bS)-9-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 102499846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).