(5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

C19H27NO5 — CID 97119868

IUPAC(5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCOc1cc2c(cc1CN1CCC3(CC1)OCCC[C@@H]3O)OCCO2
InChIInChI=1S/C19H27NO5/c1-22-15-12-17-16(23-9-10-24-17)11-14(15)13-20-6-4-19(5-7-20)18(21)3-2-8-25-19/h11-12,18,21H,2-10,13H2,1H3/t18-/m0/s1
InChIKeyMYSZLQSZYPZKLC-SFHVURJKSA-N
MW349.43 g/mol
LogP1.97
Rot. Bonds3

About (5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

(5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol (PubChem CID 97119868) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is (5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol.

Molecular Properties

Compound Name(5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
PubChem CID97119868
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name(5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCOc1cc2c(cc1CN1CCC3(CC1)OCCC[C@@H]3O)OCCO2
InChIInChI=1S/C19H27NO5/c1-22-15-12-17-16(23-9-10-24-17)11-14(15)13-20-6-4-19(5-7-20)18(21)3-2-8-25-19/h11-12,18,21H,2-10,13H2,1H3/t18-/m0/s1
InChIKeyMYSZLQSZYPZKLC-SFHVURJKSA-N
XLogP1.97
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-9-[(2,6-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 125011061
9-[(3-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 175657618
9-[(8-methoxyquinolin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72852084
9-[(1,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 77097043
(3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 77082837
(5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97186663
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine
CID 77086835
(4S)-8-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97192796
2-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,9-diazaspiro[4.5]decane
CID 56757251
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 91779862
1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 125024153
4-[1-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-yl]ethyl]morpholine
CID 70727914

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The IUPAC name of (5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol (CID 97119868) is (5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol.
What is the SMILES notation for (5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The canonical SMILES for (5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol is COc1cc2c(cc1CN1CCC3(CC1)OCCC[C@@H]3O)OCCO2.
What is the InChIKey of (5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The InChIKey is MYSZLQSZYPZKLC-SFHVURJKSA-N. The full InChI is InChI=1S/C19H27NO5/c1-22-15-12-17-16(23-9-10-24-17)11-14(15)13-20-6-4-19(5-7-20)18(21)3-2-8-25-19/h11-12,18,21H,2-10,13H2,1H3/t18-/m0/s1.
What are the key properties of (5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
(5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol has a molecular weight of 349.43 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol is sourced from PubChem (CID 97119868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).