[4-benzoyloxy-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-8-yl] benzoate

C29H29ClO7 — CID 122648043

IUPAC[4-benzoyloxy-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-8-yl] benzoate
SMILESC=C1CC(OC(=O)c2ccccc2)C2C(OC(=O)C2(O)CCl)C2C1CC(OC(=O)c1ccccc1)C2C
InChIInChI=1S/C29H29ClO7/c1-16-13-22(36-27(32)19-11-7-4-8-12-19)24-25(37-28(33)29(24,34)15-30)23-17(2)21(14-20(16)23)35-26(31)18-9-5-3-6-10-18/h3-12,17,20-25,34H,1,13-15H2,2H3
InChIKeySTEKTDRQQCLNMS-UHFFFAOYSA-N
MW525.00 g/mol
LogP4.18
Rot. Bonds5

About [4-benzoyloxy-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-8-yl] benzoate

[4-benzoyloxy-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-8-yl] benzoate (PubChem CID 122648043) has the molecular formula C29H29ClO7 and a molecular weight of 525.00 g/mol. Its IUPAC name is [4-benzoyloxy-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-8-yl] benzoate.

Molecular Properties

Compound Name[4-benzoyloxy-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-8-yl] benzoate
PubChem CID122648043
Molecular FormulaC29H29ClO7
Molecular Weight525.00 g/mol
Exact Mass524.16
IUPAC Name[4-benzoyloxy-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-8-yl] benzoate
SMILESC=C1CC(OC(=O)c2ccccc2)C2C(OC(=O)C2(O)CCl)C2C1CC(OC(=O)c1ccccc1)C2C
InChIInChI=1S/C29H29ClO7/c1-16-13-22(36-27(32)19-11-7-4-8-12-19)24-25(37-28(33)29(24,34)15-30)23-17(2)21(14-20(16)23)35-26(31)18-9-5-3-6-10-18/h3-12,17,20-25,34H,1,13-15H2,2H3
InChIKeySTEKTDRQQCLNMS-UHFFFAOYSA-N
XLogP4.18
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.00
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-benzoyloxy-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-8-yl] benzoate?
The IUPAC name of [4-benzoyloxy-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-8-yl] benzoate (CID 122648043) is [4-benzoyloxy-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-8-yl] benzoate.
What is the SMILES notation for [4-benzoyloxy-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-8-yl] benzoate?
The canonical SMILES for [4-benzoyloxy-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-8-yl] benzoate is C=C1CC(OC(=O)c2ccccc2)C2C(OC(=O)C2(O)CCl)C2C1CC(OC(=O)c1ccccc1)C2C.
What is the InChIKey of [4-benzoyloxy-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-8-yl] benzoate?
The InChIKey is STEKTDRQQCLNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClO7/c1-16-13-22(36-27(32)19-11-7-4-8-12-19)24-25(37-28(33)29(24,34)15-30)23-17(2)21(14-20(16)23)35-26(31)18-9-5-3-6-10-18/h3-12,17,20-25,34H,1,13-15H2,2H3.
What are the key properties of [4-benzoyloxy-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-8-yl] benzoate?
[4-benzoyloxy-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-8-yl] benzoate has a molecular weight of 525.00 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyloxy-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-8-yl] benzoate is sourced from PubChem (CID 122648043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).