(3E,4E)-3,4-di(ethylidene)-3',6'-dimethylspiro[oxolane-5,9'-xanthene]-2-one

C22H20O3 — CID 142010188

IUPAC(3E,4E)-3,4-di(ethylidene)-3',6'-dimethylspiro[oxolane-5,9'-xanthene]-2-one
SMILESC/C=C1/C(=O)OC2(/C1=C/C)c1ccc(C)cc1Oc1cc(C)ccc12
InChIInChI=1S/C22H20O3/c1-5-15-16(6-2)22(25-21(15)23)17-9-7-13(3)11-19(17)24-20-12-14(4)8-10-18(20)22/h5-12H,1-4H3/b15-5+,16-6+
InChIKeyDEPLZDLGBMQERN-IAGONARPSA-N
MW332.40 g/mol
LogP5.10
Rot. Bonds

About (3E,4E)-3,4-di(ethylidene)-3',6'-dimethylspiro[oxolane-5,9'-xanthene]-2-one

(3E,4E)-3,4-di(ethylidene)-3',6'-dimethylspiro[oxolane-5,9'-xanthene]-2-one (PubChem CID 142010188) has the molecular formula C22H20O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3E,4E)-3,4-di(ethylidene)-3',6'-dimethylspiro[oxolane-5,9'-xanthene]-2-one.

Molecular Properties

Compound Name(3E,4E)-3,4-di(ethylidene)-3',6'-dimethylspiro[oxolane-5,9'-xanthene]-2-one
PubChem CID142010188
Molecular FormulaC22H20O3
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Name(3E,4E)-3,4-di(ethylidene)-3',6'-dimethylspiro[oxolane-5,9'-xanthene]-2-one
SMILESC/C=C1/C(=O)OC2(/C1=C/C)c1ccc(C)cc1Oc1cc(C)ccc12
InChIInChI=1S/C22H20O3/c1-5-15-16(6-2)22(25-21(15)23)17-9-7-13(3)11-19(17)24-20-12-14(4)8-10-18(20)22/h5-12H,1-4H3/b15-5+,16-6+
InChIKeyDEPLZDLGBMQERN-IAGONARPSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.40
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3'-methyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58112656
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
N-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide
CID 143031749
(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 58325865
3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 118336632
(2,5-dioxopyrrolidin-1-yl) (E,4E)-4-[4-ethylidene-3',6'-bis(2-methylpropanoyloxy)-2-oxospiro[oxolane-5,9'-xanthene]-3-ylidene]but-2-enoate
CID 173479360
3,3-bis(4-methylphenyl)-2-benzofuran-1-one;9,9-bis(4-methylphenyl)fluorene;3',6'-dimethylspiro[anthracene-10,9'-xanthene]-9-one;3',6'-dimethylspiro[fluorene-9,9'-xanthene]
CID 161444479
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 159193234
[4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate
CID 122646959
7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one
CID 161404840
[5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 58325863
3',6'-dimethyl-2'-(propan-2-ylamino)spiro[furo[3,4-b]pyridine-7,9'-xanthene]-5-one
CID 20789925

Frequently Asked Questions

What is the IUPAC name of (3E,4E)-3,4-di(ethylidene)-3',6'-dimethylspiro[oxolane-5,9'-xanthene]-2-one?
The IUPAC name of (3E,4E)-3,4-di(ethylidene)-3',6'-dimethylspiro[oxolane-5,9'-xanthene]-2-one (CID 142010188) is (3E,4E)-3,4-di(ethylidene)-3',6'-dimethylspiro[oxolane-5,9'-xanthene]-2-one.
What is the SMILES notation for (3E,4E)-3,4-di(ethylidene)-3',6'-dimethylspiro[oxolane-5,9'-xanthene]-2-one?
The canonical SMILES for (3E,4E)-3,4-di(ethylidene)-3',6'-dimethylspiro[oxolane-5,9'-xanthene]-2-one is C/C=C1/C(=O)OC2(/C1=C/C)c1ccc(C)cc1Oc1cc(C)ccc12.
What is the InChIKey of (3E,4E)-3,4-di(ethylidene)-3',6'-dimethylspiro[oxolane-5,9'-xanthene]-2-one?
The InChIKey is DEPLZDLGBMQERN-IAGONARPSA-N. The full InChI is InChI=1S/C22H20O3/c1-5-15-16(6-2)22(25-21(15)23)17-9-7-13(3)11-19(17)24-20-12-14(4)8-10-18(20)22/h5-12H,1-4H3/b15-5+,16-6+.
What are the key properties of (3E,4E)-3,4-di(ethylidene)-3',6'-dimethylspiro[oxolane-5,9'-xanthene]-2-one?
(3E,4E)-3,4-di(ethylidene)-3',6'-dimethylspiro[oxolane-5,9'-xanthene]-2-one has a molecular weight of 332.40 g/mol, XLogP of 5.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-3,4-di(ethylidene)-3',6'-dimethylspiro[oxolane-5,9'-xanthene]-2-one is sourced from PubChem (CID 142010188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).