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

C34H34O5S — CID 118715658

IUPAC(2R,3S,4R,4aS,6R,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
SMILESO=[S@@]1C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]2c2ccccc21
InChIInChI=1S/C34H34O5S/c35-40-24-29-32(28-18-10-11-19-31(28)40)39-30(23-36-20-25-12-4-1-5-13-25)34(38-22-27-16-8-3-9-17-27)33(29)37-21-26-14-6-2-7-15-26/h1-19,29-30,32-34H,20-24H2/t29-,30+,32+,33+,34+,40+/m0/s1
InChIKeyWQUUIKZFAXDAFA-RZCMLBBASA-N
MW554.71 g/mol
LogP6.25
Rot. Bonds10

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

(2R,3S,4R,4aS,6R,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide (PubChem CID 118715658) has the molecular formula C34H34O5S and a molecular weight of 554.71 g/mol. Its IUPAC name is (2R,3S,4R,4aS,6R,10bS)-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,6R,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
PubChem CID118715658
Molecular FormulaC34H34O5S
Molecular Weight554.71 g/mol
Exact Mass554.21
IUPAC Name(2R,3S,4R,4aS,6R,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
SMILESO=[S@@]1C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]2c2ccccc21
InChIInChI=1S/C34H34O5S/c35-40-24-29-32(28-18-10-11-19-31(28)40)39-30(23-36-20-25-12-4-1-5-13-25)34(38-22-27-16-8-3-9-17-27)33(29)37-21-26-14-6-2-7-15-26/h1-19,29-30,32-34H,20-24H2/t29-,30+,32+,33+,34+,40+/m0/s1
InChIKeyWQUUIKZFAXDAFA-RZCMLBBASA-N
XLogP6.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.71
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,4aS,6R,10bS)-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,6R,10bS)-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,6R,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide (CID 118715658) is (2R,3S,4R,4aS,6R,10bS)-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,6R,10bS)-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,6R,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide is O=[S@@]1C[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,6R,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide?
The InChIKey is WQUUIKZFAXDAFA-RZCMLBBASA-N. The full InChI is InChI=1S/C34H34O5S/c35-40-24-29-32(28-18-10-11-19-31(28)40)39-30(23-36-20-25-12-4-1-5-13-25)34(38-22-27-16-8-3-9-17-27)33(29)37-21-26-14-6-2-7-15-26/h1-19,29-30,32-34H,20-24H2/t29-,30+,32+,33+,34+,40+/m0/s1.
What are the key properties of (2R,3S,4R,4aS,6R,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide?
(2R,3S,4R,4aS,6R,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide has a molecular weight of 554.71 g/mol, XLogP of 6.25, 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,6R,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide is sourced from PubChem (CID 118715658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).