[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate

C25H40O7 — CID 162496053

IUPAC[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
SMILESCCCCOCC1O[C@@H](O)C(OC(=O)c2ccccc2)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C25H40O7/c1-4-7-15-28-18-20-21(29-16-8-5-2)22(30-17-9-6-3)23(25(27)31-20)32-24(26)19-13-11-10-12-14-19/h10-14,20-23,25,27H,4-9,15-18H2,1-3H3/t20?,21-,22+,23?,25-/m1/s1
InChIKeyZYWYSVIIRXKGRV-FOIWNQICSA-N
MW452.59 g/mol
LogP4.12
Rot. Bonds15

About [(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate

[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate (PubChem CID 162496053) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is [(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
PubChem CID162496053
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
SMILESCCCCOCC1O[C@@H](O)C(OC(=O)c2ccccc2)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C25H40O7/c1-4-7-15-28-18-20-21(29-16-8-5-2)22(30-17-9-6-3)23(25(27)31-20)32-24(26)19-13-11-10-12-14-19/h10-14,20-23,25,27H,4-9,15-18H2,1-3H3/t20?,21-,22+,23?,25-/m1/s1
InChIKeyZYWYSVIIRXKGRV-FOIWNQICSA-N
XLogP4.12
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 118120279
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
[2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate
CID 71159459
[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate
CID 70328530
[(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate
CID 71171726
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate
CID 171123801

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate (CID 162496053) is [(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate is CCCCOCC1O[C@@H](O)C(OC(=O)c2ccccc2)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of [(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate?
The InChIKey is ZYWYSVIIRXKGRV-FOIWNQICSA-N. The full InChI is InChI=1S/C25H40O7/c1-4-7-15-28-18-20-21(29-16-8-5-2)22(30-17-9-6-3)23(25(27)31-20)32-24(26)19-13-11-10-12-14-19/h10-14,20-23,25,27H,4-9,15-18H2,1-3H3/t20?,21-,22+,23?,25-/m1/s1.
What are the key properties of [(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate?
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate has a molecular weight of 452.59 g/mol, XLogP of 4.12, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate is sourced from PubChem (CID 162496053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).