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

C35H36O5S — CID 118715656

IUPAC(2R,3S,4R,4aS,6S,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
SMILESCc1cccc2c1[S@@](=O)C[C@@H]1[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]21
InChIInChI=1S/C35H36O5S/c1-25-12-11-19-29-32-30(24-41(36)35(25)29)33(38-21-27-15-7-3-8-16-27)34(39-22-28-17-9-4-10-18-28)31(40-32)23-37-20-26-13-5-2-6-14-26/h2-19,30-34H,20-24H2,1H3/t30-,31+,32+,33+,34+,41-/m0/s1
InChIKeyRACWSWAPZULINK-YJVMDOGPSA-N
MW568.74 g/mol
LogP6.56
Rot. Bonds10

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

(2R,3S,4R,4aS,6S,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide (PubChem CID 118715656) has the molecular formula C35H36O5S and a molecular weight of 568.74 g/mol. Its IUPAC name is (2R,3S,4R,4aS,6S,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide.

Molecular Properties

Compound Name(2R,3S,4R,4aS,6S,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
PubChem CID118715656
Molecular FormulaC35H36O5S
Molecular Weight568.74 g/mol
Exact Mass568.23
IUPAC Name(2R,3S,4R,4aS,6S,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
SMILESCc1cccc2c1[S@@](=O)C[C@@H]1[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]21
InChIInChI=1S/C35H36O5S/c1-25-12-11-19-29-32-30(24-41(36)35(25)29)33(38-21-27-15-7-3-8-16-27)34(39-22-28-17-9-4-10-18-28)31(40-32)23-37-20-26-13-5-2-6-14-26/h2-19,30-34H,20-24H2,1H3/t30-,31+,32+,33+,34+,41-/m0/s1
InChIKeyRACWSWAPZULINK-YJVMDOGPSA-N
XLogP6.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,4aS,6S,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,4aS,6S,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide?
The IUPAC name of (2R,3S,4R,4aS,6S,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide (CID 118715656) is (2R,3S,4R,4aS,6S,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide.
What is the SMILES notation for (2R,3S,4R,4aS,6S,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide?
The canonical SMILES for (2R,3S,4R,4aS,6S,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide is Cc1cccc2c1[S@@](=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,6S,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide?
The InChIKey is RACWSWAPZULINK-YJVMDOGPSA-N. The full InChI is InChI=1S/C35H36O5S/c1-25-12-11-19-29-32-30(24-41(36)35(25)29)33(38-21-27-15-7-3-8-16-27)34(39-22-28-17-9-4-10-18-28)31(40-32)23-37-20-26-13-5-2-6-14-26/h2-19,30-34H,20-24H2,1H3/t30-,31+,32+,33+,34+,41-/m0/s1.
What are the key properties of (2R,3S,4R,4aS,6S,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide?
(2R,3S,4R,4aS,6S,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide has a molecular weight of 568.74 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,4aS,6S,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide is sourced from PubChem (CID 118715656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).