(5R,8S)-8-[6-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one

C19H25NO4 — CID 118877240

IUPAC(5R,8S)-8-[6-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESO=C1N[C@@]2(CC[C@H](c3ccc4c(c3)CCC(OCCO)C4)C2)CO1
InChIInChI=1S/C19H25NO4/c21-7-8-23-17-4-3-13-9-14(1-2-15(13)10-17)16-5-6-19(11-16)12-24-18(22)20-19/h1-2,9,16-17,21H,3-8,10-12H2,(H,20,22)/t16-,17?,19+/m0/s1
InChIKeyAEOPCAFBCRBQLQ-LVLJQFTKSA-N
MW331.41 g/mol
LogP2.30
Rot. Bonds4

About (5R,8S)-8-[6-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one

(5R,8S)-8-[6-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one (PubChem CID 118877240) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (5R,8S)-8-[6-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5R,8S)-8-[6-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
PubChem CID118877240
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(5R,8S)-8-[6-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESO=C1N[C@@]2(CC[C@H](c3ccc4c(c3)CCC(OCCO)C4)C2)CO1
InChIInChI=1S/C19H25NO4/c21-7-8-23-17-4-3-13-9-14(1-2-15(13)10-17)16-5-6-19(11-16)12-24-18(22)20-19/h1-2,9,16-17,21H,3-8,10-12H2,(H,20,22)/t16-,17?,19+/m0/s1
InChIKeyAEOPCAFBCRBQLQ-LVLJQFTKSA-N
XLogP2.30
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-[6-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The IUPAC name of (5R,8S)-8-[6-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one (CID 118877240) is (5R,8S)-8-[6-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5R,8S)-8-[6-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The canonical SMILES for (5R,8S)-8-[6-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one is O=C1N[C@@]2(CC[C@H](c3ccc4c(c3)CCC(OCCO)C4)C2)CO1.
What is the InChIKey of (5R,8S)-8-[6-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The InChIKey is AEOPCAFBCRBQLQ-LVLJQFTKSA-N. The full InChI is InChI=1S/C19H25NO4/c21-7-8-23-17-4-3-13-9-14(1-2-15(13)10-17)16-5-6-19(11-16)12-24-18(22)20-19/h1-2,9,16-17,21H,3-8,10-12H2,(H,20,22)/t16-,17?,19+/m0/s1.
What are the key properties of (5R,8S)-8-[6-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
(5R,8S)-8-[6-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one has a molecular weight of 331.41 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-[6-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one is sourced from PubChem (CID 118877240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).