(2R,3S,4R)-2-(hydroxymethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol

C34H58O6 — CID 25097100

About (2R,3S,4R)-2-(hydroxymethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol

(2R,3S,4R)-2-(hydroxymethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol (PubChem CID 25097100) has the molecular formula C34H58O6 and a molecular weight of 562.83 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R)-2-(hydroxymethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol
• PubChem CID: 25097100
• Molecular Formula: C34H58O6
• Molecular Weight: 562.83 g/mol
• Exact Mass: 562.42
• IUPAC Name: (2R,3S,4R)-2-(hydroxymethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol
• SMILES: Cc1c(C)c2c(c(C)c1OC1O[C@H](CO)[C@@H](O)[C@H]1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C34H58O6/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-34(8)19-17-27-26(7)31(24(5)25(6)32(27)40-34)39-33-30(37)29(36)28(20-35)38-33/h21-23,28-30,33,35-37H,9-20H2,1-8H3/t22?,23?,28-,29-,30-,33?,34?/m1/s1
• InChIKey: NWLHTBJRHWXLHD-AWGSBJRESA-N
• XLogP: 6.95
• TPSA: 88.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.83
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol?

The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol (CID 25097100) is (2R,3S,4R)-2-(hydroxymethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol.

What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol?

The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol is Cc1c(C)c2c(c(C)c1OC1O[C@H](CO)[C@@H](O)[C@H]1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol?

The InChIKey is NWLHTBJRHWXLHD-AWGSBJRESA-N. The full InChI is InChI=1S/C34H58O6/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-34(8)19-17-27-26(7)31(24(5)25(6)32(27)40-34)39-33-30(37)29(36)28(20-35)38-33/h21-23,28-30,33,35-37H,9-20H2,1-8H3/t22?,23?,28-,29-,30-,33?,34?/m1/s1.

What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol?

(2R,3S,4R)-2-(hydroxymethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol has a molecular weight of 562.83 g/mol, XLogP of 6.95, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R)-2-(hydroxymethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol is sourced from PubChem (CID 25097100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).