phenyl-[2-[(3S,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-2-fluoro-1,8-dioxaspiro[2.5]octan-2-yl]phenyl]methanone

C36H51FO7 — CID 89143969

IUPACphenyl-[2-[(3S,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-2-fluoro-1,8-dioxaspiro[2.5]octan-2-yl]phenyl]methanone
SMILESCCCCOC[C@H]1O[C@]2(OC2(F)c2ccccc2C(=O)c2ccccc2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C36H51FO7/c1-5-9-22-39-26-30-32(40-23-10-6-2)33(41-24-11-7-3)34(42-25-12-8-4)36(43-30)35(37,44-36)29-21-17-16-20-28(29)31(38)27-18-14-13-15-19-27/h13-21,30,32-34H,5-12,22-26H2,1-4H3/t30-,32-,33+,34-,35?,36+/m1/s1
InChIKeyUVQSJXXQOIEEBE-RVKCBSHQSA-N
MW614.80 g/mol
LogP7.54
Rot. Bonds20

About phenyl-[2-[(3S,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-2-fluoro-1,8-dioxaspiro[2.5]octan-2-yl]phenyl]methanone

phenyl-[2-[(3S,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-2-fluoro-1,8-dioxaspiro[2.5]octan-2-yl]phenyl]methanone (PubChem CID 89143969) has the molecular formula C36H51FO7 and a molecular weight of 614.80 g/mol. Its IUPAC name is phenyl-[2-[(3S,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-2-fluoro-1,8-dioxaspiro[2.5]octan-2-yl]phenyl]methanone.

Molecular Properties

Compound Namephenyl-[2-[(3S,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-2-fluoro-1,8-dioxaspiro[2.5]octan-2-yl]phenyl]methanone
PubChem CID89143969
Molecular FormulaC36H51FO7
Molecular Weight614.80 g/mol
Exact Mass614.36
IUPAC Namephenyl-[2-[(3S,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-2-fluoro-1,8-dioxaspiro[2.5]octan-2-yl]phenyl]methanone
SMILESCCCCOC[C@H]1O[C@]2(OC2(F)c2ccccc2C(=O)c2ccccc2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C36H51FO7/c1-5-9-22-39-26-30-32(40-23-10-6-2)33(41-24-11-7-3)34(42-25-12-8-4)36(43-30)35(37,44-36)29-21-17-16-20-28(29)31(38)27-18-14-13-15-19-27/h13-21,30,32-34H,5-12,22-26H2,1-4H3/t30-,32-,33+,34-,35?,36+/m1/s1
InChIKeyUVQSJXXQOIEEBE-RVKCBSHQSA-N
XLogP7.54
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.80
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl-[2-[(3S,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-2-fluoro-1,8-dioxaspiro[2.5]octan-2-yl]phenyl]methanone?
The IUPAC name of phenyl-[2-[(3S,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-2-fluoro-1,8-dioxaspiro[2.5]octan-2-yl]phenyl]methanone (CID 89143969) is phenyl-[2-[(3S,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-2-fluoro-1,8-dioxaspiro[2.5]octan-2-yl]phenyl]methanone.
What is the SMILES notation for phenyl-[2-[(3S,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-2-fluoro-1,8-dioxaspiro[2.5]octan-2-yl]phenyl]methanone?
The canonical SMILES for phenyl-[2-[(3S,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-2-fluoro-1,8-dioxaspiro[2.5]octan-2-yl]phenyl]methanone is CCCCOC[C@H]1O[C@]2(OC2(F)c2ccccc2C(=O)c2ccccc2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of phenyl-[2-[(3S,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-2-fluoro-1,8-dioxaspiro[2.5]octan-2-yl]phenyl]methanone?
The InChIKey is UVQSJXXQOIEEBE-RVKCBSHQSA-N. The full InChI is InChI=1S/C36H51FO7/c1-5-9-22-39-26-30-32(40-23-10-6-2)33(41-24-11-7-3)34(42-25-12-8-4)36(43-30)35(37,44-36)29-21-17-16-20-28(29)31(38)27-18-14-13-15-19-27/h13-21,30,32-34H,5-12,22-26H2,1-4H3/t30-,32-,33+,34-,35?,36+/m1/s1.
What are the key properties of phenyl-[2-[(3S,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-2-fluoro-1,8-dioxaspiro[2.5]octan-2-yl]phenyl]methanone?
phenyl-[2-[(3S,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-2-fluoro-1,8-dioxaspiro[2.5]octan-2-yl]phenyl]methanone has a molecular weight of 614.80 g/mol, XLogP of 7.54, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[2-[(3S,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-2-fluoro-1,8-dioxaspiro[2.5]octan-2-yl]phenyl]methanone is sourced from PubChem (CID 89143969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).