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

C34H34O6S — CID 102499850

IUPAC(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]2c2ccccc21
InChIInChI=1S/C34H34O6S/c35-41(36)24-29-32(28-18-10-11-19-31(28)41)40-30(23-37-20-25-12-4-1-5-13-25)34(39-22-27-16-8-3-9-17-27)33(29)38-21-26-14-6-2-7-15-26/h1-19,29-30,32-34H,20-24H2/t29-,30+,32+,33+,34+/m0/s1
InChIKeyJXPAEKZIVDVCSD-VZDZRGPCSA-N
MW570.71 g/mol
LogP5.92
Rot. Bonds10

About (2R,3S,4R,4aS,10bS)-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)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide (PubChem CID 102499850) has the molecular formula C34H34O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is (2R,3S,4R,4aS,10bS)-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)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
PubChem CID102499850
Molecular FormulaC34H34O6S
Molecular Weight570.71 g/mol
Exact Mass570.21
IUPAC Name(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]2c2ccccc21
InChIInChI=1S/C34H34O6S/c35-41(36)24-29-32(28-18-10-11-19-31(28)41)40-30(23-37-20-25-12-4-1-5-13-25)34(39-22-27-16-8-3-9-17-27)33(29)38-21-26-14-6-2-7-15-26/h1-19,29-30,32-34H,20-24H2/t29-,30+,32+,33+,34+/m0/s1
InChIKeyJXPAEKZIVDVCSD-VZDZRGPCSA-N
XLogP5.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide 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)-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)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide (CID 102499850) is (2R,3S,4R,4aS,10bS)-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)-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)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide is O=S1(=O)C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]2c2ccccc21.
What is the InChIKey of (2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide?
The InChIKey is JXPAEKZIVDVCSD-VZDZRGPCSA-N. The full InChI is InChI=1S/C34H34O6S/c35-41(36)24-29-32(28-18-10-11-19-31(28)41)40-30(23-37-20-25-12-4-1-5-13-25)34(39-22-27-16-8-3-9-17-27)33(29)38-21-26-14-6-2-7-15-26/h1-19,29-30,32-34H,20-24H2/t29-,30+,32+,33+,34+/m0/s1.
What are the key properties of (2R,3S,4R,4aS,10bS)-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)-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 570.71 g/mol, XLogP of 5.92, 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)-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 102499850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).