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

C19H28ClNO6 — CID 91481423

IUPAC(2-chloroacetyl)-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-2-yl]carbamic acid
SMILESCOC1CCCC2(OC2N(C(=O)O)C(=O)CCl)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C19H28ClNO6/c1-11(2)7-8-13-18(3,26-13)15-12(25-4)6-5-9-19(15)16(27-19)21(17(23)24)14(22)10-20/h7,12-13,15-16H,5-6,8-10H2,1-4H3,(H,23,24)
InChIKeyOHUKMBCHQIISGW-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.16
Rot. Bonds6

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

(2-chloroacetyl)-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-2-yl]carbamic acid (PubChem CID 91481423) has the molecular formula C19H28ClNO6 and a molecular weight of 401.89 g/mol. Its IUPAC name is (2-chloroacetyl)-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-2-yl]carbamic acid.

Molecular Properties

Compound Name(2-chloroacetyl)-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-2-yl]carbamic acid
PubChem CID91481423
Molecular FormulaC19H28ClNO6
Molecular Weight401.89 g/mol
Exact Mass401.16
IUPAC Name(2-chloroacetyl)-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-2-yl]carbamic acid
SMILESCOC1CCCC2(OC2N(C(=O)O)C(=O)CCl)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C19H28ClNO6/c1-11(2)7-8-13-18(3,26-13)15-12(25-4)6-5-9-19(15)16(27-19)21(17(23)24)14(22)10-20/h7,12-13,15-16H,5-6,8-10H2,1-4H3,(H,23,24)
InChIKeyOHUKMBCHQIISGW-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
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 (2-chloroacetyl)-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-2-yl]carbamic acid?
The IUPAC name of (2-chloroacetyl)-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-2-yl]carbamic acid (CID 91481423) is (2-chloroacetyl)-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-2-yl]carbamic acid.
What is the SMILES notation for (2-chloroacetyl)-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-2-yl]carbamic acid?
The canonical SMILES for (2-chloroacetyl)-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-2-yl]carbamic acid is COC1CCCC2(OC2N(C(=O)O)C(=O)CCl)C1C1(C)OC1CC=C(C)C.
What is the InChIKey of (2-chloroacetyl)-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-2-yl]carbamic acid?
The InChIKey is OHUKMBCHQIISGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO6/c1-11(2)7-8-13-18(3,26-13)15-12(25-4)6-5-9-19(15)16(27-19)21(17(23)24)14(22)10-20/h7,12-13,15-16H,5-6,8-10H2,1-4H3,(H,23,24).
What are the key properties of (2-chloroacetyl)-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-2-yl]carbamic acid?
(2-chloroacetyl)-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-2-yl]carbamic acid has a molecular weight of 401.89 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroacetyl)-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-2-yl]carbamic acid is sourced from PubChem (CID 91481423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).