(8S)-2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane

C22H33NO4 — CID 124796778

IUPAC(8S)-2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
SMILESCOc1cccc(CN2CC3(C2)OCC[C@@H]3CCOCC2CCOCC2)c1
InChIInChI=1S/C22H33NO4/c1-24-21-4-2-3-19(13-21)14-23-16-22(17-23)20(8-12-27-22)7-11-26-15-18-5-9-25-10-6-18/h2-4,13,18,20H,5-12,14-17H2,1H3/t20-/m0/s1
InChIKeyMYCPVIJKCVWGIQ-FQEVSTJZSA-N
MW375.51 g/mol
LogP3.12
Rot. Bonds8

About (8S)-2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane

(8S)-2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane (PubChem CID 124796778) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is (8S)-2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(8S)-2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
PubChem CID124796778
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name(8S)-2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
SMILESCOc1cccc(CN2CC3(C2)OCC[C@@H]3CCOCC2CCOCC2)c1
InChIInChI=1S/C22H33NO4/c1-24-21-4-2-3-19(13-21)14-23-16-22(17-23)20(8-12-27-22)7-11-26-15-18-5-9-25-10-6-18/h2-4,13,18,20H,5-12,14-17H2,1H3/t20-/m0/s1
InChIKeyMYCPVIJKCVWGIQ-FQEVSTJZSA-N
XLogP3.12
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 131658782
N-[2-[(8R)-2-[(3-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine
CID 124912795
(8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124794176
(3-fluorophenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131663304
(2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131658402
N,N-dimethyl-6-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]pyrimidin-4-amine
CID 124819679
8-[2-(cyclopropylmethoxy)ethyl]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155862381
4-[2-(oxan-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane
CID 131663423
(8S)-8-[2-(pyridin-2-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124798743
9-[(3-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 175657618
(3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 97418851
(5S)-9-[(3-methoxyphenyl)methyl]-2-(oxan-4-yl)-2,9-diazaspiro[4.5]decane
CID 97482743

Frequently Asked Questions

What is the IUPAC name of (8S)-2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane?
The IUPAC name of (8S)-2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane (CID 124796778) is (8S)-2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for (8S)-2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for (8S)-2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane is COc1cccc(CN2CC3(C2)OCC[C@@H]3CCOCC2CCOCC2)c1.
What is the InChIKey of (8S)-2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane?
The InChIKey is MYCPVIJKCVWGIQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H33NO4/c1-24-21-4-2-3-19(13-21)14-23-16-22(17-23)20(8-12-27-22)7-11-26-15-18-5-9-25-10-6-18/h2-4,13,18,20H,5-12,14-17H2,1H3/t20-/m0/s1.
What are the key properties of (8S)-2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane?
(8S)-2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane has a molecular weight of 375.51 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 124796778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).