(2R,4R)-9-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol

C22H35NO4 — CID 154568106

IUPAC(2R,4R)-9-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCCOc1ccc(CN2CCC3(CC2)C[C@H](O)CC(C(C)C)O3)cc1CO
InChIInChI=1S/C22H35NO4/c1-4-26-20-6-5-17(11-18(20)15-24)14-23-9-7-22(8-10-23)13-19(25)12-21(27-22)16(2)3/h5-6,11,16,19,21,24-25H,4,7-10,12-15H2,1-3H3/t19-,21?/m1/s1
InChIKeyLTIHEGKEHABWFU-YMBRHYMPSA-N
MW377.53 g/mol
LogP3.11
Rot. Bonds6

About (2R,4R)-9-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol

(2R,4R)-9-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol (PubChem CID 154568106) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is (2R,4R)-9-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name(2R,4R)-9-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol
PubChem CID154568106
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name(2R,4R)-9-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCCOc1ccc(CN2CCC3(CC2)C[C@H](O)CC(C(C)C)O3)cc1CO
InChIInChI=1S/C22H35NO4/c1-4-26-20-6-5-17(11-18(20)15-24)14-23-9-7-22(8-10-23)13-19(25)12-21(27-22)16(2)3/h5-6,11,16,19,21,24-25H,4,7-10,12-15H2,1-3H3/t19-,21?/m1/s1
InChIKeyLTIHEGKEHABWFU-YMBRHYMPSA-N
XLogP3.11
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
CID 137339902
(2R,4R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154571546
(3aR,7aR)-2-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340453
4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70775733
(2R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-N,N,2-trimethylmorpholine-2-carboxamide
CID 124961584
[2-ethoxy-5-(3-propan-2-ylazetidin-1-yl)phenyl]methanol
CID 104549192
[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371
(2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154819030
1-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 154563682
(3R,4R)-1-[[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
CID 30675368
(1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155500940
1-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-ethoxyphenyl]ethanol
CID 62931458

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-9-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The IUPAC name of (2R,4R)-9-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol (CID 154568106) is (2R,4R)-9-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol.
What is the SMILES notation for (2R,4R)-9-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The canonical SMILES for (2R,4R)-9-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol is CCOc1ccc(CN2CCC3(CC2)C[C@H](O)CC(C(C)C)O3)cc1CO.
What is the InChIKey of (2R,4R)-9-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The InChIKey is LTIHEGKEHABWFU-YMBRHYMPSA-N. The full InChI is InChI=1S/C22H35NO4/c1-4-26-20-6-5-17(11-18(20)15-24)14-23-9-7-22(8-10-23)13-19(25)12-21(27-22)16(2)3/h5-6,11,16,19,21,24-25H,4,7-10,12-15H2,1-3H3/t19-,21?/m1/s1.
What are the key properties of (2R,4R)-9-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
(2R,4R)-9-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol has a molecular weight of 377.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-9-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 154568106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).