[(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate

C39H66O10 — CID 167554070

About [(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate

[(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate (PubChem CID 167554070) has the molecular formula C39H66O10 and a molecular weight of 694.95 g/mol. Its IUPAC name is [(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate
• PubChem CID: 167554070
• Molecular Formula: C39H66O10
• Molecular Weight: 694.95 g/mol
• Exact Mass: 694.47
• IUPAC Name: [(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate
• SMILES: CCCCOCC1O[C@H](O[C@@H]2C(OCCCC)[C@@H](C)OC(COCc3ccccc3)[C@H]2C)C(OC(C)=O)[C@@H](OCCCC)[C@@H]1OCCCC
• InChI: InChI=1S/C39H66O10/c1-8-12-21-41-27-33-36(44-23-14-10-3)37(45-24-15-11-4)38(47-30(7)40)39(48-33)49-34-28(5)32(26-42-25-31-19-17-16-18-20-31)46-29(6)35(34)43-22-13-9-2/h16-20,28-29,32-39H,8-15,21-27H2,1-7H3/t28-,29-,32?,33?,34+,35?,36-,37+,38?,39-/m1/s1
• InChIKey: WWRURQKUBBQJHL-CZDALCGHSA-N
• XLogP: 7.04
• TPSA: 100.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.95
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate?

The IUPAC name of [(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate (CID 167554070) is [(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate is CCCCOCC1O[C@H](O[C@@H]2C(OCCCC)[C@@H](C)OC(COCc3ccccc3)[C@H]2C)C(OC(C)=O)[C@@H](OCCCC)[C@@H]1OCCCC.

What is the InChIKey of [(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate?

The InChIKey is WWRURQKUBBQJHL-CZDALCGHSA-N. The full InChI is InChI=1S/C39H66O10/c1-8-12-21-41-27-33-36(44-23-14-10-3)37(45-24-15-11-4)38(47-30(7)40)39(48-33)49-34-28(5)32(26-42-25-31-19-17-16-18-20-31)46-29(6)35(34)43-22-13-9-2/h16-20,28-29,32-39H,8-15,21-27H2,1-7H3/t28-,29-,32?,33?,34+,35?,36-,37+,38?,39-/m1/s1.

What are the key properties of [(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate?

[(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate has a molecular weight of 694.95 g/mol, XLogP of 7.04, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 167554070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).