2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone

C38H40O6 — CID 134948384

IUPAC2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone
SMILESC[C@]1(CC(=O)c2ccccc2)C[C@H]2[C@H](O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O1
InChIInChI=1S/C38H40O6/c1-38(23-33(39)31-20-12-5-13-21-31)22-32-35(41-25-29-16-8-3-9-17-29)36(42-26-30-18-10-4-11-19-30)34(43-37(32)44-38)27-40-24-28-14-6-2-7-15-28/h2-21,32,34-37H,22-27H2,1H3/t32-,34-,35-,36+,37-,38-/m1/s1
InChIKeyRAVCYDUUOYDYSX-WXEWUPBXSA-N
MW592.73 g/mol
LogP7.17
Rot. Bonds13

About 2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone

2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone (PubChem CID 134948384) has the molecular formula C38H40O6 and a molecular weight of 592.73 g/mol. Its IUPAC name is 2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone
PubChem CID134948384
Molecular FormulaC38H40O6
Molecular Weight592.73 g/mol
Exact Mass592.28
IUPAC Name2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone
SMILESC[C@]1(CC(=O)c2ccccc2)C[C@H]2[C@H](O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O1
InChIInChI=1S/C38H40O6/c1-38(23-33(39)31-20-12-5-13-21-31)22-32-35(41-25-29-16-8-3-9-17-29)36(42-26-30-18-10-4-11-19-30)34(43-37(32)44-38)27-40-24-28-14-6-2-7-15-28/h2-21,32,34-37H,22-27H2,1H3/t32-,34-,35-,36+,37-,38-/m1/s1
InChIKeyRAVCYDUUOYDYSX-WXEWUPBXSA-N
XLogP7.17
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone (CID 134948384) is 2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone is C[C@]1(CC(=O)c2ccccc2)C[C@H]2[C@H](O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O1.
What is the InChIKey of 2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone?
The InChIKey is RAVCYDUUOYDYSX-WXEWUPBXSA-N. The full InChI is InChI=1S/C38H40O6/c1-38(23-33(39)31-20-12-5-13-21-31)22-32-35(41-25-29-16-8-3-9-17-29)36(42-26-30-18-10-4-11-19-30)34(43-37(32)44-38)27-40-24-28-14-6-2-7-15-28/h2-21,32,34-37H,22-27H2,1H3/t32-,34-,35-,36+,37-,38-/m1/s1.
What are the key properties of 2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone?
2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone has a molecular weight of 592.73 g/mol, XLogP of 7.17, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3aR,4R,5R,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone is sourced from PubChem (CID 134948384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).