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

C34H34O4S — CID 118715644

IUPAC(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
SMILESc1ccc(COC[C@H]2O[C@@H]3c4ccccc4SC[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C34H34O4S/c1-4-12-25(13-5-1)20-35-23-30-34(37-22-27-16-8-3-9-17-27)33(36-21-26-14-6-2-7-15-26)29-24-39-31-19-11-10-18-28(31)32(29)38-30/h1-19,29-30,32-34H,20-24H2/t29-,30+,32+,33+,34+/m0/s1
InChIKeyRZCOWKNOSZAICT-VZDZRGPCSA-N
MW538.71 g/mol
LogP7.24
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

(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran (PubChem CID 118715644) has the molecular formula C34H34O4S and a molecular weight of 538.71 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.

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
PubChem CID118715644
Molecular FormulaC34H34O4S
Molecular Weight538.71 g/mol
Exact Mass538.22
IUPAC Name(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
SMILESc1ccc(COC[C@H]2O[C@@H]3c4ccccc4SC[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C34H34O4S/c1-4-12-25(13-5-1)20-35-23-30-34(37-22-27-16-8-3-9-17-27)33(36-21-26-14-6-2-7-15-26)29-24-39-31-19-11-10-18-28(31)32(29)38-30/h1-19,29-30,32-34H,20-24H2/t29-,30+,32+,33+,34+/m0/s1
InChIKeyRZCOWKNOSZAICT-VZDZRGPCSA-N
XLogP7.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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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?
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 (CID 118715644) is (2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran.
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?
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 is c1ccc(COC[C@H]2O[C@@H]3c4ccccc4SC[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
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?
The InChIKey is RZCOWKNOSZAICT-VZDZRGPCSA-N. The full InChI is InChI=1S/C34H34O4S/c1-4-12-25(13-5-1)20-35-23-30-34(37-22-27-16-8-3-9-17-27)33(36-21-26-14-6-2-7-15-26)29-24-39-31-19-11-10-18-28(31)32(29)38-30/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?
(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran has a molecular weight of 538.71 g/mol, XLogP of 7.24, 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,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran is sourced from PubChem (CID 118715644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).