(2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid

C19H28ClNO6 — CID 126969769

IUPAC(2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid
SMILESCO[C@@H]1[C@H](N(C(=O)O)C(=O)CCl)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@H]1CC=C(C)C
InChIInChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(25-4)12(7-8-19(16)10-26-19)21(17(23)24)14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,23,24)/t12-,13+,15-,16+,18+,19+/m1/s1
InChIKeyUSYHIIHUJPBCQG-YILPFJMPSA-N
MW401.89 g/mol
LogP2.81
Rot. Bonds6

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

(2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid (PubChem CID 126969769) has the molecular formula C19H28ClNO6 and a molecular weight of 401.89 g/mol. Its IUPAC name is (2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid.

Molecular Properties

Compound Name(2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid
PubChem CID126969769
Molecular FormulaC19H28ClNO6
Molecular Weight401.89 g/mol
Exact Mass401.16
IUPAC Name(2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid
SMILESCO[C@@H]1[C@H](N(C(=O)O)C(=O)CCl)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@H]1CC=C(C)C
InChIInChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(25-4)12(7-8-19(16)10-26-19)21(17(23)24)14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,23,24)/t12-,13+,15-,16+,18+,19+/m1/s1
InChIKeyUSYHIIHUJPBCQG-YILPFJMPSA-N
XLogP2.81
TPSA91.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.81
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'}

Analyze (2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid?
The IUPAC name of (2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid (CID 126969769) is (2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid.
What is the SMILES notation for (2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid?
The canonical SMILES for (2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid is CO[C@@H]1[C@H](N(C(=O)O)C(=O)CCl)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@H]1CC=C(C)C.
What is the InChIKey of (2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid?
The InChIKey is USYHIIHUJPBCQG-YILPFJMPSA-N. The full InChI is InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(25-4)12(7-8-19(16)10-26-19)21(17(23)24)14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,23,24)/t12-,13+,15-,16+,18+,19+/m1/s1.
What are the key properties of (2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid?
(2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid has a molecular weight of 401.89 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid is sourced from PubChem (CID 126969769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).