6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid

C20H29NO7 — CID 164691111

IUPAC6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(CN2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c(C(=O)O)c1OC
InChIInChI=1S/C20H29NO7/c1-19(25)8-11-28-20(18(19)24)6-9-21(10-7-20)12-13-4-5-14(26-2)16(27-3)15(13)17(22)23/h4-5,18,24-25H,6-12H2,1-3H3,(H,22,23)/t18-,19+/m0/s1
InChIKeyGIEDTCLNCBENIZ-RBUKOAKNSA-N
MW395.45 g/mol
LogP1.27
Rot. Bonds5

About 6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid

6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid (PubChem CID 164691111) has the molecular formula C20H29NO7 and a molecular weight of 395.45 g/mol. Its IUPAC name is 6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid
PubChem CID164691111
Molecular FormulaC20H29NO7
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Name6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(CN2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c(C(=O)O)c1OC
InChIInChI=1S/C20H29NO7/c1-19(25)8-11-28-20(18(19)24)6-9-21(10-7-20)12-13-4-5-14(26-2)16(27-3)15(13)17(22)23/h4-5,18,24-25H,6-12H2,1-3H3,(H,22,23)/t18-,19+/m0/s1
InChIKeyGIEDTCLNCBENIZ-RBUKOAKNSA-N
XLogP1.27
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone
CID 135102707
(4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid
CID 154918206
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone
CID 163310573
2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
CID 135104074
(4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 135088387
2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 163308338
N-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
CID 169411248
oxalic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 163326830
6-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrazine-2-carboxylic acid
CID 137345511
N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 166622521
4-[(2,3,4-trimethoxyphenyl)methyl]morpholine
CID 782614
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137344145

Frequently Asked Questions

What is the IUPAC name of 6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid (CID 164691111) is 6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid is COc1ccc(CN2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c(C(=O)O)c1OC.
What is the InChIKey of 6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid?
The InChIKey is GIEDTCLNCBENIZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H29NO7/c1-19(25)8-11-28-20(18(19)24)6-9-21(10-7-20)12-13-4-5-14(26-2)16(27-3)15(13)17(22)23/h4-5,18,24-25H,6-12H2,1-3H3,(H,22,23)/t18-,19+/m0/s1.
What are the key properties of 6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid?
6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid has a molecular weight of 395.45 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 164691111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).