(5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-4-hydroxyfuran-2-one

C27H28O5 — CID 54714334

IUPAC(5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-4-hydroxyfuran-2-one
SMILESCC1(C)CCc2cc(/C=C3\OC(=O)C(c4ccc5c(c4)CCC(C)(C)O5)=C3O)ccc2O1
InChIInChI=1S/C27H28O5/c1-26(2)11-9-17-13-16(5-7-20(17)31-26)14-22-24(28)23(25(29)30-22)19-6-8-21-18(15-19)10-12-27(3,4)32-21/h5-8,13-15,28H,9-12H2,1-4H3/b22-14-
InChIKeyYISITKUQTVIEQF-HMAPJEAMSA-N
MW432.52 g/mol
LogP5.76
Rot. Bonds2

About (5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-4-hydroxyfuran-2-one

(5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-4-hydroxyfuran-2-one (PubChem CID 54714334) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-4-hydroxyfuran-2-one.

Molecular Properties

Compound Name(5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-4-hydroxyfuran-2-one
PubChem CID54714334
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name(5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-4-hydroxyfuran-2-one
SMILESCC1(C)CCc2cc(/C=C3\OC(=O)C(c4ccc5c(c4)CCC(C)(C)O5)=C3O)ccc2O1
InChIInChI=1S/C27H28O5/c1-26(2)11-9-17-13-16(5-7-20(17)31-26)14-22-24(28)23(25(29)30-22)19-6-8-21-18(15-19)10-12-27(3,4)32-21/h5-8,13-15,28H,9-12H2,1-4H3/b22-14-
InChIKeyYISITKUQTVIEQF-HMAPJEAMSA-N
XLogP5.76
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-4-hydroxyfuran-2-one?
The IUPAC name of (5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-4-hydroxyfuran-2-one (CID 54714334) is (5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-4-hydroxyfuran-2-one.
What is the SMILES notation for (5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-4-hydroxyfuran-2-one?
The canonical SMILES for (5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-4-hydroxyfuran-2-one is CC1(C)CCc2cc(/C=C3\OC(=O)C(c4ccc5c(c4)CCC(C)(C)O5)=C3O)ccc2O1.
What is the InChIKey of (5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-4-hydroxyfuran-2-one?
The InChIKey is YISITKUQTVIEQF-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H28O5/c1-26(2)11-9-17-13-16(5-7-20(17)31-26)14-22-24(28)23(25(29)30-22)19-6-8-21-18(15-19)10-12-27(3,4)32-21/h5-8,13-15,28H,9-12H2,1-4H3/b22-14-.
What are the key properties of (5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-4-hydroxyfuran-2-one?
(5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-4-hydroxyfuran-2-one has a molecular weight of 432.52 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-4-hydroxyfuran-2-one is sourced from PubChem (CID 54714334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).