(3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C20H31NO4 — CID 135119088

IUPAC(3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCOc1cc(C)c(CN2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)cc1C
InChIInChI=1S/C20H31NO4/c1-14-10-17(24-4)15(2)9-16(14)11-21-7-5-20(6-8-21)13-19(3,23)18(22)12-25-20/h9-10,18,22-23H,5-8,11-13H2,1-4H3/t18-,19-/m0/s1
InChIKeyGDHNVTWULRLDBF-OALUTQOASA-N
MW349.47 g/mol
LogP2.18
Rot. Bonds3

About (3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

(3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 135119088) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is (3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID135119088
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name(3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCOc1cc(C)c(CN2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)cc1C
InChIInChI=1S/C20H31NO4/c1-14-10-17(24-4)15(2)9-16(14)11-21-7-5-20(6-8-21)13-19(3,23)18(22)12-25-20/h9-10,18,22-23H,5-8,11-13H2,1-4H3/t18-,19-/m0/s1
InChIKeyGDHNVTWULRLDBF-OALUTQOASA-N
XLogP2.18
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164694106
(3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 135088996
(3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 163310131
2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 163317866
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methylpiperidine
CID 2846019
(3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164691544
formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 154916032
2-[4-[[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenoxy]acetamide
CID 164689659
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone
CID 135095040
(3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 135113056
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone
CID 163311412
(3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165427198

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 135119088) is (3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is COc1cc(C)c(CN2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)cc1C.
What is the InChIKey of (3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is GDHNVTWULRLDBF-OALUTQOASA-N. The full InChI is InChI=1S/C20H31NO4/c1-14-10-17(24-4)15(2)9-16(14)11-21-7-5-20(6-8-21)13-19(3,23)18(22)12-25-20/h9-10,18,22-23H,5-8,11-13H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of (3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 349.47 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 135119088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).