(3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C18H26ClNO5 — CID 165427198

IUPAC(3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCOc1cc(Cl)cc(CN2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)c1OC
InChIInChI=1S/C18H26ClNO5/c1-23-16-8-13(19)7-12(17(16)24-2)10-20-5-3-18(4-6-20)9-14(21)15(22)11-25-18/h7-8,14-15,21-22H,3-6,9-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyYPXOGLGXUYVFOZ-CABCVRRESA-N
MW371.86 g/mol
LogP1.83
Rot. Bonds4

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

(3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 165427198) has the molecular formula C18H26ClNO5 and a molecular weight of 371.86 g/mol. Its IUPAC name is (3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID165427198
Molecular FormulaC18H26ClNO5
Molecular Weight371.86 g/mol
Exact Mass371.15
IUPAC Name(3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCOc1cc(Cl)cc(CN2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)c1OC
InChIInChI=1S/C18H26ClNO5/c1-23-16-8-13(19)7-12(17(16)24-2)10-20-5-3-18(4-6-20)9-14(21)15(22)11-25-18/h7-8,14-15,21-22H,3-6,9-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyYPXOGLGXUYVFOZ-CABCVRRESA-N
XLogP1.83
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 74233749
(3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164693506
9-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 135090543
(3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138808583
(3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165417755
(5S)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane
CID 95227016
2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane
CID 45246733
(3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164688391
N-[[1-[(5-chloro-2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 56704279
2-[4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol
CID 45184666
4-chloro-2-methoxy-6-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]phenol
CID 104666562
1-[(5-chloro-2-cyclobutyloxy-3-methoxyphenyl)methyl]piperazine
CID 117495714

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 165427198) is (3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is COc1cc(Cl)cc(CN2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)c1OC.
What is the InChIKey of (3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is YPXOGLGXUYVFOZ-CABCVRRESA-N. The full InChI is InChI=1S/C18H26ClNO5/c1-23-16-8-13(19)7-12(17(16)24-2)10-20-5-3-18(4-6-20)9-14(21)15(22)11-25-18/h7-8,14-15,21-22H,3-6,9-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 371.86 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 165427198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).