[4-(hydroxymethyl)-2-methoxyphenyl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone

C19H27NO5 — CID 138012575

IUPAC[4-(hydroxymethyl)-2-methoxyphenyl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone
SMILESCOc1cc(CO)ccc1C(=O)N1CC2(CCOCC2)CCC1CO
InChIInChI=1S/C19H27NO5/c1-24-17-10-14(11-21)2-3-16(17)18(23)20-13-19(5-4-15(20)12-22)6-8-25-9-7-19/h2-3,10,15,21-22H,4-9,11-13H2,1H3
InChIKeyIRTWTHZSZADYRL-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.58
Rot. Bonds4

About [4-(hydroxymethyl)-2-methoxyphenyl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone

[4-(hydroxymethyl)-2-methoxyphenyl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone (PubChem CID 138012575) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2-methoxyphenyl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2-methoxyphenyl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone
PubChem CID138012575
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name[4-(hydroxymethyl)-2-methoxyphenyl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone
SMILESCOc1cc(CO)ccc1C(=O)N1CC2(CCOCC2)CCC1CO
InChIInChI=1S/C19H27NO5/c1-24-17-10-14(11-21)2-3-16(17)18(23)20-13-19(5-4-15(20)12-22)6-8-25-9-7-19/h2-3,10,15,21-22H,4-9,11-13H2,1H3
InChIKeyIRTWTHZSZADYRL-UHFFFAOYSA-N
XLogP1.58
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(hydroxymethyl)-2-methoxyphenyl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone with MolForge

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Related Compounds

[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]-(3-methoxy-2-pyridinyl)methanone
CID 138012580
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 79027800
[6-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-(5-methoxy-2,4-dimethylphenyl)methanone
CID 164584897
[2-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 43421310
[3-methoxy-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methanamine
CID 104848471
methyl 2-methoxy-4-(morpholin-4-ylmethyl)benzoate
CID 66876950
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
(4-chloro-2-methoxyphenyl)-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 70752772
(5-aminopyrazolo[1,5-a]pyridin-3-yl)-[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methanone
CID 154789275
[3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methoxyphenyl]methanol
CID 79898781
[4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methoxyphenyl]methanol
CID 79898778
2-(3,4-dimethoxyphenyl)-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
CID 71788625

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2-methoxyphenyl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone?
The IUPAC name of [4-(hydroxymethyl)-2-methoxyphenyl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone (CID 138012575) is [4-(hydroxymethyl)-2-methoxyphenyl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone.
What is the SMILES notation for [4-(hydroxymethyl)-2-methoxyphenyl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone?
The canonical SMILES for [4-(hydroxymethyl)-2-methoxyphenyl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone is COc1cc(CO)ccc1C(=O)N1CC2(CCOCC2)CCC1CO.
What is the InChIKey of [4-(hydroxymethyl)-2-methoxyphenyl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone?
The InChIKey is IRTWTHZSZADYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-24-17-10-14(11-21)2-3-16(17)18(23)20-13-19(5-4-15(20)12-22)6-8-25-9-7-19/h2-3,10,15,21-22H,4-9,11-13H2,1H3.
What are the key properties of [4-(hydroxymethyl)-2-methoxyphenyl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone?
[4-(hydroxymethyl)-2-methoxyphenyl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone has a molecular weight of 349.43 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2-methoxyphenyl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone is sourced from PubChem (CID 138012575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).