2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide

C18H28ClNO4 — CID 89173316

IUPAC2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide
SMILESCO[C@H]1[C@H](C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1NC(=O)CCl)CO2
InChIInChI=1S/C18H28ClNO4/c1-11(2)5-6-13-17(3,24-13)16-15(22-4)12(20-14(21)9-19)7-8-18(16)10-23-18/h5,12-13,15-16H,6-10H2,1-4H3,(H,20,21)/t12-,13-,15-,16-,17?,18+/m1/s1
InChIKeyKHCHBHOHXAIYNZ-QHBXAWAOSA-N
MW357.88 g/mol
LogP2.42
Rot. Bonds6

About 2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide

2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide (PubChem CID 89173316) has the molecular formula C18H28ClNO4 and a molecular weight of 357.88 g/mol. Its IUPAC name is 2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide
PubChem CID89173316
Molecular FormulaC18H28ClNO4
Molecular Weight357.88 g/mol
Exact Mass357.17
IUPAC Name2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide
SMILESCO[C@H]1[C@H](C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1NC(=O)CCl)CO2
InChIInChI=1S/C18H28ClNO4/c1-11(2)5-6-13-17(3,24-13)16-15(22-4)12(20-14(21)9-19)7-8-18(16)10-23-18/h5,12-13,15-16H,6-10H2,1-4H3,(H,20,21)/t12-,13-,15-,16-,17?,18+/m1/s1
InChIKeyKHCHBHOHXAIYNZ-QHBXAWAOSA-N
XLogP2.42
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide?
The IUPAC name of 2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide (CID 89173316) is 2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide?
The canonical SMILES for 2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide is CO[C@H]1[C@H](C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1NC(=O)CCl)CO2.
What is the InChIKey of 2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide?
The InChIKey is KHCHBHOHXAIYNZ-QHBXAWAOSA-N. The full InChI is InChI=1S/C18H28ClNO4/c1-11(2)5-6-13-17(3,24-13)16-15(22-4)12(20-14(21)9-19)7-8-18(16)10-23-18/h5,12-13,15-16H,6-10H2,1-4H3,(H,20,21)/t12-,13-,15-,16-,17?,18+/m1/s1.
What are the key properties of 2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide?
2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide has a molecular weight of 357.88 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide is sourced from PubChem (CID 89173316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).