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3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one

C27H26O3 — CID 153394268

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCc1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1cc(C)c(C(C)C)cc1O2
InChIInChI=1S/C27H26O3/c1-6-18-13-24-22(11-16(18)4)27(21-10-8-7-9-19(21)26(28)30-27)23-12-17(5)20(15(2)3)14-25(23)29-24/h7-15H,6H2,1-5H3
InChIKeyKFCHEEUIKWVGMP-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.56
Rot. Bonds2

About 3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one

3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 153394268) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID153394268
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCc1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1cc(C)c(C(C)C)cc1O2
InChIInChI=1S/C27H26O3/c1-6-18-13-24-22(11-16(18)4)27(21-10-8-7-9-19(21)26(28)30-27)23-12-17(5)20(15(2)3)14-25(23)29-24/h7-15H,6H2,1-5H3
InChIKeyKFCHEEUIKWVGMP-UHFFFAOYSA-N
XLogP6.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 153394268) is 3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCc1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1cc(C)c(C(C)C)cc1O2.
What is the InChIKey of 3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is KFCHEEUIKWVGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c1-6-18-13-24-22(11-16(18)4)27(21-10-8-7-9-19(21)26(28)30-27)23-12-17(5)20(15(2)3)14-25(23)29-24/h7-15H,6H2,1-5H3.
What are the key properties of 3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 398.50 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 153394268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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