(3S,5S)-3,6-dimethyl-4-[(2S,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-ol

C42H50O8 — CID 59491253

About (3S,5S)-3,6-dimethyl-4-[(2S,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-ol

(3S,5S)-3,6-dimethyl-4-[(2S,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-ol (PubChem CID 59491253) has the molecular formula C42H50O8 and a molecular weight of 682.85 g/mol. Its IUPAC name is (3S,5S)-3,6-dimethyl-4-[(2S,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-ol.

Molecular Properties

• Compound Name: (3S,5S)-3,6-dimethyl-4-[(2S,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-ol
• PubChem CID: 59491253
• Molecular Formula: C42H50O8
• Molecular Weight: 682.85 g/mol
• Exact Mass: 682.35
• IUPAC Name: (3S,5S)-3,6-dimethyl-4-[(2S,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-ol
• SMILES: CC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O[C@@H]1OC1[C@H](C)C(O)OC(C)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C42H50O8/c1-29-38(39(31(3)48-41(29)43)46-26-34-20-12-6-13-21-34)50-42-30(2)37(45-25-33-18-10-5-11-19-33)40(47-27-35-22-14-7-15-23-35)36(49-42)28-44-24-32-16-8-4-9-17-32/h4-23,29-31,36-43H,24-28H2,1-3H3/t29-,30?,31?,36?,37?,38?,39-,40+,41?,42+/m0/s1
• InChIKey: UGDRZOPUFPDNSK-JEHGDPLNSA-N
• XLogP: 7.08
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.85
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,6-dimethyl-4-[(2S,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-ol?

The IUPAC name of (3S,5S)-3,6-dimethyl-4-[(2S,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-ol (CID 59491253) is (3S,5S)-3,6-dimethyl-4-[(2S,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-ol.

What is the SMILES notation for (3S,5S)-3,6-dimethyl-4-[(2S,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-ol?

The canonical SMILES for (3S,5S)-3,6-dimethyl-4-[(2S,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-ol is CC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O[C@@H]1OC1[C@H](C)C(O)OC(C)[C@@H]1OCc1ccccc1.

What is the InChIKey of (3S,5S)-3,6-dimethyl-4-[(2S,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-ol?

The InChIKey is UGDRZOPUFPDNSK-JEHGDPLNSA-N. The full InChI is InChI=1S/C42H50O8/c1-29-38(39(31(3)48-41(29)43)46-26-34-20-12-6-13-21-34)50-42-30(2)37(45-25-33-18-10-5-11-19-33)40(47-27-35-22-14-7-15-23-35)36(49-42)28-44-24-32-16-8-4-9-17-32/h4-23,29-31,36-43H,24-28H2,1-3H3/t29-,30?,31?,36?,37?,38?,39-,40+,41?,42+/m0/s1.

What are the key properties of (3S,5S)-3,6-dimethyl-4-[(2S,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-ol?

(3S,5S)-3,6-dimethyl-4-[(2S,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-ol has a molecular weight of 682.85 g/mol, XLogP of 7.08, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-3,6-dimethyl-4-[(2S,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-ol is sourced from PubChem (CID 59491253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).