[(2R,3S)-3-(dibenzylamino)-2-ethyl-8-methyl-1,6,10-trioxaspiro[4.5]decan-8-yl]methanol

C25H33NO4 — CID 11729303

IUPAC[(2R,3S)-3-(dibenzylamino)-2-ethyl-8-methyl-1,6,10-trioxaspiro[4.5]decan-8-yl]methanol
SMILESCC[C@H]1OC2(C[C@@H]1N(Cc1ccccc1)Cc1ccccc1)OCC(C)(CO)CO2
InChIInChI=1S/C25H33NO4/c1-3-23-22(14-25(30-23)28-18-24(2,17-27)19-29-25)26(15-20-10-6-4-7-11-20)16-21-12-8-5-9-13-21/h4-13,22-23,27H,3,14-19H2,1-2H3/t22-,23+,24?,25?/m0/s1
InChIKeyUJYFOXCQVWDNNY-IQCRSTAESA-N
MW411.54 g/mol
LogP3.96
Rot. Bonds7

About [(2R,3S)-3-(dibenzylamino)-2-ethyl-8-methyl-1,6,10-trioxaspiro[4.5]decan-8-yl]methanol

[(2R,3S)-3-(dibenzylamino)-2-ethyl-8-methyl-1,6,10-trioxaspiro[4.5]decan-8-yl]methanol (PubChem CID 11729303) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is [(2R,3S)-3-(dibenzylamino)-2-ethyl-8-methyl-1,6,10-trioxaspiro[4.5]decan-8-yl]methanol.

Molecular Properties

Compound Name[(2R,3S)-3-(dibenzylamino)-2-ethyl-8-methyl-1,6,10-trioxaspiro[4.5]decan-8-yl]methanol
PubChem CID11729303
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name[(2R,3S)-3-(dibenzylamino)-2-ethyl-8-methyl-1,6,10-trioxaspiro[4.5]decan-8-yl]methanol
SMILESCC[C@H]1OC2(C[C@@H]1N(Cc1ccccc1)Cc1ccccc1)OCC(C)(CO)CO2
InChIInChI=1S/C25H33NO4/c1-3-23-22(14-25(30-23)28-18-24(2,17-27)19-29-25)26(15-20-10-6-4-7-11-20)16-21-12-8-5-9-13-21/h4-13,22-23,27H,3,14-19H2,1-2H3/t22-,23+,24?,25?/m0/s1
InChIKeyUJYFOXCQVWDNNY-IQCRSTAESA-N
XLogP3.96
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(dibenzylamino)-2-ethyl-8-methyl-1,6,10-trioxaspiro[4.5]decan-8-yl]methanol?
The IUPAC name of [(2R,3S)-3-(dibenzylamino)-2-ethyl-8-methyl-1,6,10-trioxaspiro[4.5]decan-8-yl]methanol (CID 11729303) is [(2R,3S)-3-(dibenzylamino)-2-ethyl-8-methyl-1,6,10-trioxaspiro[4.5]decan-8-yl]methanol.
What is the SMILES notation for [(2R,3S)-3-(dibenzylamino)-2-ethyl-8-methyl-1,6,10-trioxaspiro[4.5]decan-8-yl]methanol?
The canonical SMILES for [(2R,3S)-3-(dibenzylamino)-2-ethyl-8-methyl-1,6,10-trioxaspiro[4.5]decan-8-yl]methanol is CC[C@H]1OC2(C[C@@H]1N(Cc1ccccc1)Cc1ccccc1)OCC(C)(CO)CO2.
What is the InChIKey of [(2R,3S)-3-(dibenzylamino)-2-ethyl-8-methyl-1,6,10-trioxaspiro[4.5]decan-8-yl]methanol?
The InChIKey is UJYFOXCQVWDNNY-IQCRSTAESA-N. The full InChI is InChI=1S/C25H33NO4/c1-3-23-22(14-25(30-23)28-18-24(2,17-27)19-29-25)26(15-20-10-6-4-7-11-20)16-21-12-8-5-9-13-21/h4-13,22-23,27H,3,14-19H2,1-2H3/t22-,23+,24?,25?/m0/s1.
What are the key properties of [(2R,3S)-3-(dibenzylamino)-2-ethyl-8-methyl-1,6,10-trioxaspiro[4.5]decan-8-yl]methanol?
[(2R,3S)-3-(dibenzylamino)-2-ethyl-8-methyl-1,6,10-trioxaspiro[4.5]decan-8-yl]methanol has a molecular weight of 411.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(dibenzylamino)-2-ethyl-8-methyl-1,6,10-trioxaspiro[4.5]decan-8-yl]methanol is sourced from PubChem (CID 11729303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).