[(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate

C20H30ClNO5 — CID 169150406

IUPAC[(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
SMILESCO[C@H]1C(C2(C)C[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NC(=O)CCl)CO2
InChIInChI=1S/C20H30ClNO5/c1-12(2)5-6-13-9-19(13,3)17-16(25-4)14(7-8-20(17)11-26-20)27-18(24)22-15(23)10-21/h5,13-14,16-17H,6-11H2,1-4H3,(H,22,23,24)/t13-,14+,16+,17?,19?,20-/m0/s1
InChIKeyGBGJLLWCBJFNRD-ZCZIWCAFSA-N
MW399.92 g/mol
LogP3.42
Rot. Bonds6

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

[(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate (PubChem CID 169150406) has the molecular formula C20H30ClNO5 and a molecular weight of 399.92 g/mol. Its IUPAC name is [(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate.

Molecular Properties

Compound Name[(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
PubChem CID169150406
Molecular FormulaC20H30ClNO5
Molecular Weight399.92 g/mol
Exact Mass399.18
IUPAC Name[(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
SMILESCO[C@H]1C(C2(C)C[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NC(=O)CCl)CO2
InChIInChI=1S/C20H30ClNO5/c1-12(2)5-6-13-9-19(13,3)17-16(25-4)14(7-8-20(17)11-26-20)27-18(24)22-15(23)10-21/h5,13-14,16-17H,6-11H2,1-4H3,(H,22,23,24)/t13-,14+,16+,17?,19?,20-/m0/s1
InChIKeyGBGJLLWCBJFNRD-ZCZIWCAFSA-N
XLogP3.42
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate?
The IUPAC name of [(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate (CID 169150406) is [(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate.
What is the SMILES notation for [(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate?
The canonical SMILES for [(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate is CO[C@H]1C(C2(C)C[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NC(=O)CCl)CO2.
What is the InChIKey of [(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate?
The InChIKey is GBGJLLWCBJFNRD-ZCZIWCAFSA-N. The full InChI is InChI=1S/C20H30ClNO5/c1-12(2)5-6-13-9-19(13,3)17-16(25-4)14(7-8-20(17)11-26-20)27-18(24)22-15(23)10-21/h5,13-14,16-17H,6-11H2,1-4H3,(H,22,23,24)/t13-,14+,16+,17?,19?,20-/m0/s1.
What are the key properties of [(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate?
[(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate has a molecular weight of 399.92 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate is sourced from PubChem (CID 169150406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).