[8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate

C19H20Cl2O7 — CID 162934140

IUPAC[8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate
SMILESC=C1C(=O)OC2C3C(C)=C(Cl)C(=O)C3=C(CO)CC(OC(=O)C(C)(O)CCl)C12
InChIInChI=1S/C19H20Cl2O7/c1-7-12-13(15(23)14(7)21)9(5-22)4-10(27-18(25)19(3,26)6-20)11-8(2)17(24)28-16(11)12/h10-12,16,22,26H,2,4-6H2,1,3H3
InChIKeyYKUQOQMKFOWHQA-UHFFFAOYSA-N
MW431.27 g/mol
LogP1.39
Rot. Bonds4

About [8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate

[8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate (PubChem CID 162934140) has the molecular formula C19H20Cl2O7 and a molecular weight of 431.27 g/mol. Its IUPAC name is [8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name[8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate
PubChem CID162934140
Molecular FormulaC19H20Cl2O7
Molecular Weight431.27 g/mol
Exact Mass430.06
IUPAC Name[8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate
SMILESC=C1C(=O)OC2C3C(C)=C(Cl)C(=O)C3=C(CO)CC(OC(=O)C(C)(O)CCl)C12
InChIInChI=1S/C19H20Cl2O7/c1-7-12-13(15(23)14(7)21)9(5-22)4-10(27-18(25)19(3,26)6-20)11-8(2)17(24)28-16(11)12/h10-12,16,22,26H,2,4-6H2,1,3H3
InChIKeyYKUQOQMKFOWHQA-UHFFFAOYSA-N
XLogP1.39
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate?
The IUPAC name of [8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate (CID 162934140) is [8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for [8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate?
The canonical SMILES for [8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate is C=C1C(=O)OC2C3C(C)=C(Cl)C(=O)C3=C(CO)CC(OC(=O)C(C)(O)CCl)C12.
What is the InChIKey of [8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate?
The InChIKey is YKUQOQMKFOWHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2O7/c1-7-12-13(15(23)14(7)21)9(5-22)4-10(27-18(25)19(3,26)6-20)11-8(2)17(24)28-16(11)12/h10-12,16,22,26H,2,4-6H2,1,3H3.
What are the key properties of [8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate?
[8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate has a molecular weight of 431.27 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 162934140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).