[(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-fluoro-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate

C35H65FO10 — CID 118548402

IUPAC[(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-fluoro-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate
SMILESCCCCOCC1O[C@@H](F)[C@@H](C)C(OCCCC)[C@@H]1O[C@@H]1OC(COCCCC)[C@H](OCCCC)C(OCCCC)[C@@H]1OC(C)=O
InChIInChI=1S/C35H65FO10/c1-8-13-18-38-23-27-30(41-21-16-11-4)32(42-22-17-12-5)33(43-26(7)37)35(45-27)46-31-28(24-39-19-14-9-2)44-34(36)25(6)29(31)40-20-15-10-3/h25,27-35H,8-24H2,1-7H3/t25-,27?,28?,29?,30-,31+,32?,33-,34+,35-/m0/s1
InChIKeyZZHCNJOQFIKWME-BQHBPRBFSA-N
MW664.89 g/mol
LogP6.55
Rot. Bonds25

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

[(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-fluoro-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate (PubChem CID 118548402) has the molecular formula C35H65FO10 and a molecular weight of 664.89 g/mol. Its IUPAC name is [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-fluoro-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-fluoro-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate
PubChem CID118548402
Molecular FormulaC35H65FO10
Molecular Weight664.89 g/mol
Exact Mass664.46
IUPAC Name[(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-fluoro-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate
SMILESCCCCOCC1O[C@@H](F)[C@@H](C)C(OCCCC)[C@@H]1O[C@@H]1OC(COCCCC)[C@H](OCCCC)C(OCCCC)[C@@H]1OC(C)=O
InChIInChI=1S/C35H65FO10/c1-8-13-18-38-23-27-30(41-21-16-11-4)32(42-22-17-12-5)33(43-26(7)37)35(45-27)46-31-28(24-39-19-14-9-2)44-34(36)25(6)29(31)40-20-15-10-3/h25,27-35H,8-24H2,1-7H3/t25-,27?,28?,29?,30-,31+,32?,33-,34+,35-/m0/s1
InChIKeyZZHCNJOQFIKWME-BQHBPRBFSA-N
XLogP6.55
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.89
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-fluoro-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-fluoro-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate (CID 118548402) is [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-fluoro-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-fluoro-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-fluoro-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate is CCCCOCC1O[C@@H](F)[C@@H](C)C(OCCCC)[C@@H]1O[C@@H]1OC(COCCCC)[C@H](OCCCC)C(OCCCC)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-fluoro-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate?
The InChIKey is ZZHCNJOQFIKWME-BQHBPRBFSA-N. The full InChI is InChI=1S/C35H65FO10/c1-8-13-18-38-23-27-30(41-21-16-11-4)32(42-22-17-12-5)33(43-26(7)37)35(45-27)46-31-28(24-39-19-14-9-2)44-34(36)25(6)29(31)40-20-15-10-3/h25,27-35H,8-24H2,1-7H3/t25-,27?,28?,29?,30-,31+,32?,33-,34+,35-/m0/s1.
What are the key properties of [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-fluoro-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate?
[(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-fluoro-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate has a molecular weight of 664.89 g/mol, XLogP of 6.55, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-fluoro-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 118548402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).