(3aS,5R,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazole-2-thione

C28H29NO5S — CID 11134746

IUPAC(3aS,5R,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazole-2-thione
SMILESS=C1N[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C28H29NO5S/c35-28-29-27-26(34-28)25(32-18-22-14-8-3-9-15-22)24(31-17-21-12-6-2-7-13-21)23(33-27)19-30-16-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2,(H,29,35)/t23-,24-,25+,26-,27+/m1/s1
InChIKeyGUGCCQOYXXCIQU-SEFGFODJSA-N
MW491.61 g/mol
LogP4.37
Rot. Bonds10

About (3aS,5R,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazole-2-thione

(3aS,5R,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazole-2-thione (PubChem CID 11134746) has the molecular formula C28H29NO5S and a molecular weight of 491.61 g/mol. Its IUPAC name is (3aS,5R,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazole-2-thione.

Molecular Properties

Compound Name(3aS,5R,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazole-2-thione
PubChem CID11134746
Molecular FormulaC28H29NO5S
Molecular Weight491.61 g/mol
Exact Mass491.18
IUPAC Name(3aS,5R,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazole-2-thione
SMILESS=C1N[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C28H29NO5S/c35-28-29-27-26(34-28)25(32-18-22-14-8-3-9-15-22)24(31-17-21-12-6-2-7-13-21)23(33-27)19-30-16-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2,(H,29,35)/t23-,24-,25+,26-,27+/m1/s1
InChIKeyGUGCCQOYXXCIQU-SEFGFODJSA-N
XLogP4.37
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazole-2-thione?
The IUPAC name of (3aS,5R,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazole-2-thione (CID 11134746) is (3aS,5R,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazole-2-thione.
What is the SMILES notation for (3aS,5R,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazole-2-thione?
The canonical SMILES for (3aS,5R,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazole-2-thione is S=C1N[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (3aS,5R,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazole-2-thione?
The InChIKey is GUGCCQOYXXCIQU-SEFGFODJSA-N. The full InChI is InChI=1S/C28H29NO5S/c35-28-29-27-26(34-28)25(32-18-22-14-8-3-9-15-22)24(31-17-21-12-6-2-7-13-21)23(33-27)19-30-16-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2,(H,29,35)/t23-,24-,25+,26-,27+/m1/s1.
What are the key properties of (3aS,5R,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazole-2-thione?
(3aS,5R,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazole-2-thione has a molecular weight of 491.61 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazole-2-thione is sourced from PubChem (CID 11134746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).