(2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C33H56O7 — CID 101108778

About (2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101108778) has the molecular formula C33H56O7 and a molecular weight of 564.80 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 101108778
• Molecular Formula: C33H56O7
• Molecular Weight: 564.80 g/mol
• Exact Mass: 564.40
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: Cc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2
• InChI: InChI=1S/C33H56O7/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-16-33(6)17-15-25-19-26(18-24(5)31(25)40-33)38-32-30(37)29(36)28(35)27(20-34)39-32/h18-19,21-23,27-30,32,34-37H,7-17,20H2,1-6H3/t22-,23-,27-,28+,29+,30-,32-,33-/m1/s1
• InChIKey: VDKKOBGKVRANCM-WIYFFLRGSA-N
• XLogP: 5.70
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.80
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101108778) is (2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is VDKKOBGKVRANCM-WIYFFLRGSA-N. The full InChI is InChI=1S/C33H56O7/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-16-33(6)17-15-25-19-26(18-24(5)31(25)40-33)38-32-30(37)29(36)28(35)27(20-34)39-32/h18-19,21-23,27-30,32,34-37H,7-17,20H2,1-6H3/t22-,23-,27-,28+,29+,30-,32-,33-/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 564.80 g/mol, XLogP of 5.70, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101108778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).