2-[(2S,3R,4aR,7R,8R,8aR)-7-hydroxy-3,4a-dimethylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]-3-[2-methoxyethyl(methyl)amino]propanoic acid

C20H35NO5 — CID 147013153

IUPAC2-[(2S,3R,4aR,7R,8R,8aR)-7-hydroxy-3,4a-dimethylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]-3-[2-methoxyethyl(methyl)amino]propanoic acid
SMILESCOCCN(C)CC(C(=O)O)[C@H]1C[C@@H]2[C@](C)(CC[C@@H](O)[C@]23CO3)C[C@H]1C
InChIInChI=1S/C20H35NO5/c1-13-10-19(2)6-5-17(22)20(12-26-20)16(19)9-14(13)15(18(23)24)11-21(3)7-8-25-4/h13-17,22H,5-12H2,1-4H3,(H,23,24)/t13-,14+,15?,16-,17-,19-,20+/m1/s1
InChIKeyAUGMDVXJXRIXND-MQMKMQILSA-N
MW369.50 g/mol
LogP1.86
Rot. Bonds7

About 2-[(2S,3R,4aR,7R,8R,8aR)-7-hydroxy-3,4a-dimethylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]-3-[2-methoxyethyl(methyl)amino]propanoic acid

2-[(2S,3R,4aR,7R,8R,8aR)-7-hydroxy-3,4a-dimethylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]-3-[2-methoxyethyl(methyl)amino]propanoic acid (PubChem CID 147013153) has the molecular formula C20H35NO5 and a molecular weight of 369.50 g/mol. Its IUPAC name is 2-[(2S,3R,4aR,7R,8R,8aR)-7-hydroxy-3,4a-dimethylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]-3-[2-methoxyethyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2S,3R,4aR,7R,8R,8aR)-7-hydroxy-3,4a-dimethylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]-3-[2-methoxyethyl(methyl)amino]propanoic acid
PubChem CID147013153
Molecular FormulaC20H35NO5
Molecular Weight369.50 g/mol
Exact Mass369.25
IUPAC Name2-[(2S,3R,4aR,7R,8R,8aR)-7-hydroxy-3,4a-dimethylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]-3-[2-methoxyethyl(methyl)amino]propanoic acid
SMILESCOCCN(C)CC(C(=O)O)[C@H]1C[C@@H]2[C@](C)(CC[C@@H](O)[C@]23CO3)C[C@H]1C
InChIInChI=1S/C20H35NO5/c1-13-10-19(2)6-5-17(22)20(12-26-20)16(19)9-14(13)15(18(23)24)11-21(3)7-8-25-4/h13-17,22H,5-12H2,1-4H3,(H,23,24)/t13-,14+,15?,16-,17-,19-,20+/m1/s1
InChIKeyAUGMDVXJXRIXND-MQMKMQILSA-N
XLogP1.86
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4aR,7R,8R,8aR)-7-hydroxy-3,4a-dimethylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]-3-[2-methoxyethyl(methyl)amino]propanoic acid?
The IUPAC name of 2-[(2S,3R,4aR,7R,8R,8aR)-7-hydroxy-3,4a-dimethylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]-3-[2-methoxyethyl(methyl)amino]propanoic acid (CID 147013153) is 2-[(2S,3R,4aR,7R,8R,8aR)-7-hydroxy-3,4a-dimethylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]-3-[2-methoxyethyl(methyl)amino]propanoic acid.
What is the SMILES notation for 2-[(2S,3R,4aR,7R,8R,8aR)-7-hydroxy-3,4a-dimethylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]-3-[2-methoxyethyl(methyl)amino]propanoic acid?
The canonical SMILES for 2-[(2S,3R,4aR,7R,8R,8aR)-7-hydroxy-3,4a-dimethylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]-3-[2-methoxyethyl(methyl)amino]propanoic acid is COCCN(C)CC(C(=O)O)[C@H]1C[C@@H]2[C@](C)(CC[C@@H](O)[C@]23CO3)C[C@H]1C.
What is the InChIKey of 2-[(2S,3R,4aR,7R,8R,8aR)-7-hydroxy-3,4a-dimethylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]-3-[2-methoxyethyl(methyl)amino]propanoic acid?
The InChIKey is AUGMDVXJXRIXND-MQMKMQILSA-N. The full InChI is InChI=1S/C20H35NO5/c1-13-10-19(2)6-5-17(22)20(12-26-20)16(19)9-14(13)15(18(23)24)11-21(3)7-8-25-4/h13-17,22H,5-12H2,1-4H3,(H,23,24)/t13-,14+,15?,16-,17-,19-,20+/m1/s1.
What are the key properties of 2-[(2S,3R,4aR,7R,8R,8aR)-7-hydroxy-3,4a-dimethylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]-3-[2-methoxyethyl(methyl)amino]propanoic acid?
2-[(2S,3R,4aR,7R,8R,8aR)-7-hydroxy-3,4a-dimethylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]-3-[2-methoxyethyl(methyl)amino]propanoic acid has a molecular weight of 369.50 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4aR,7R,8R,8aR)-7-hydroxy-3,4a-dimethylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]-3-[2-methoxyethyl(methyl)amino]propanoic acid is sourced from PubChem (CID 147013153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).