(2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid

C25H25ClO8 — CID 70303142

IUPAC(2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(OC(=O)c3ccccc3)c1CC=CC(C)[C@](Cl)(OC)C(=O)O)C(=O)OC2
InChIInChI=1S/C25H25ClO8/c1-14(25(26,32-4)24(29)30)9-8-12-17-20(31-3)15(2)18-13-33-23(28)19(18)21(17)34-22(27)16-10-6-5-7-11-16/h5-11,14H,12-13H2,1-4H3,(H,29,30)/t14?,25-/m0/s1
InChIKeyXRAIIOLAIHKWOQ-CCKNNCGLSA-N
MW488.92 g/mol
LogP4.29
Rot. Bonds9

About (2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid

(2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid (PubChem CID 70303142) has the molecular formula C25H25ClO8 and a molecular weight of 488.92 g/mol. Its IUPAC name is (2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid.

Molecular Properties

Compound Name(2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid
PubChem CID70303142
Molecular FormulaC25H25ClO8
Molecular Weight488.92 g/mol
Exact Mass488.12
IUPAC Name(2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(OC(=O)c3ccccc3)c1CC=CC(C)[C@](Cl)(OC)C(=O)O)C(=O)OC2
InChIInChI=1S/C25H25ClO8/c1-14(25(26,32-4)24(29)30)9-8-12-17-20(31-3)15(2)18-13-33-23(28)19(18)21(17)34-22(27)16-10-6-5-7-11-16/h5-11,14H,12-13H2,1-4H3,(H,29,30)/t14?,25-/m0/s1
InChIKeyXRAIIOLAIHKWOQ-CCKNNCGLSA-N
XLogP4.29
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid?
The IUPAC name of (2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid (CID 70303142) is (2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid.
What is the SMILES notation for (2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid?
The canonical SMILES for (2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid is COc1c(C)c2c(c(OC(=O)c3ccccc3)c1CC=CC(C)[C@](Cl)(OC)C(=O)O)C(=O)OC2.
What is the InChIKey of (2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid?
The InChIKey is XRAIIOLAIHKWOQ-CCKNNCGLSA-N. The full InChI is InChI=1S/C25H25ClO8/c1-14(25(26,32-4)24(29)30)9-8-12-17-20(31-3)15(2)18-13-33-23(28)19(18)21(17)34-22(27)16-10-6-5-7-11-16/h5-11,14H,12-13H2,1-4H3,(H,29,30)/t14?,25-/m0/s1.
What are the key properties of (2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid?
(2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid has a molecular weight of 488.92 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid is sourced from PubChem (CID 70303142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).