(3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C21H27NO4 — CID 165417755

IUPAC(3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCOc1ccc2cc(CN3CCC4(CC3)C[C@@H](O)[C@@H](O)CO4)ccc2c1
InChIInChI=1S/C21H27NO4/c1-25-18-5-4-16-10-15(2-3-17(16)11-18)13-22-8-6-21(7-9-22)12-19(23)20(24)14-26-21/h2-5,10-11,19-20,23-24H,6-9,12-14H2,1H3/t19-,20+/m1/s1
InChIKeyCOCMXFSEARVRKZ-UXHICEINSA-N
MW357.45 g/mol
LogP2.33
Rot. Bonds3

About (3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

(3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 165417755) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID165417755
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCOc1ccc2cc(CN3CCC4(CC3)C[C@@H](O)[C@@H](O)CO4)ccc2c1
InChIInChI=1S/C21H27NO4/c1-25-18-5-4-16-10-15(2-3-17(16)11-18)13-22-8-6-21(7-9-22)12-19(23)20(24)14-26-21/h2-5,10-11,19-20,23-24H,6-9,12-14H2,1H3/t19-,20+/m1/s1
InChIKeyCOCMXFSEARVRKZ-UXHICEINSA-N
XLogP2.33
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164693506
1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 163310112
8-[(4-methoxyphenyl)methyl]-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131639696
(3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164688391
(3S,4R)-4-(hydroxymethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-4-propylpiperidin-3-ol
CID 134714037
(3S)-3-ethoxy-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 97418798
[1-[(6-methoxynaphthalen-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780544
(3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 97418851
8-[(4-methoxyphenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane
CID 118745893
(3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165427198
8-[(4-methoxyphenyl)methyl]-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane
CID 131652795
(3S,4S)-9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164694106

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 165417755) is (3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is COc1ccc2cc(CN3CCC4(CC3)C[C@@H](O)[C@@H](O)CO4)ccc2c1.
What is the InChIKey of (3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is COCMXFSEARVRKZ-UXHICEINSA-N. The full InChI is InChI=1S/C21H27NO4/c1-25-18-5-4-16-10-15(2-3-17(16)11-18)13-22-8-6-21(7-9-22)12-19(23)20(24)14-26-21/h2-5,10-11,19-20,23-24H,6-9,12-14H2,1H3/t19-,20+/m1/s1.
What are the key properties of (3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 357.45 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 165417755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).