(1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol

C24H31NO5 — CID 6681508

IUPAC(1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
SMILESOCc1ccc([C@H](O)[C@H](c2ccccc2)[C@H](O)CN2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C24H31NO5/c26-17-18-6-8-20(9-7-18)23(28)22(19-4-2-1-3-5-19)21(27)16-25-12-10-24(11-13-25)29-14-15-30-24/h1-9,21-23,26-28H,10-17H2/t21-,22-,23+/m1/s1
InChIKeyFNNYCIFESBOIML-ZLNRFVROSA-N
MW413.51 g/mol
LogP2.20
Rot. Bonds7

About (1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol

(1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol (PubChem CID 6681508) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is (1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol.

Molecular Properties

Compound Name(1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
PubChem CID6681508
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name(1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
SMILESOCc1ccc([C@H](O)[C@H](c2ccccc2)[C@H](O)CN2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C24H31NO5/c26-17-18-6-8-20(9-7-18)23(28)22(19-4-2-1-3-5-19)21(27)16-25-12-10-24(11-13-25)29-14-15-30-24/h1-9,21-23,26-28H,10-17H2/t21-,22-,23+/m1/s1
InChIKeyFNNYCIFESBOIML-ZLNRFVROSA-N
XLogP2.20
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol?
The IUPAC name of (1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol (CID 6681508) is (1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol.
What is the SMILES notation for (1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol?
The canonical SMILES for (1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol is OCc1ccc([C@H](O)[C@H](c2ccccc2)[C@H](O)CN2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of (1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol?
The InChIKey is FNNYCIFESBOIML-ZLNRFVROSA-N. The full InChI is InChI=1S/C24H31NO5/c26-17-18-6-8-20(9-7-18)23(28)22(19-4-2-1-3-5-19)21(27)16-25-12-10-24(11-13-25)29-14-15-30-24/h1-9,21-23,26-28H,10-17H2/t21-,22-,23+/m1/s1.
What are the key properties of (1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol?
(1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol has a molecular weight of 413.51 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol is sourced from PubChem (CID 6681508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).