(2Z,9R)-9-(1,3-benzodioxol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C28H22O6 — CID 125428918

IUPAC(2Z,9R)-9-(1,3-benzodioxol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESCC(C)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1
InChIInChI=1S/C28H22O6/c1-15(2)17-5-3-16(4-6-17)11-24-27(30)19-8-10-22-26(28(19)34-24)20(13-25(29)33-22)18-7-9-21-23(12-18)32-14-31-21/h3-12,15,20H,13-14H2,1-2H3/b24-11-/t20-/m1/s1
InChIKeyFAKJJTAOINKPKK-ULDGNCBVSA-N
MW454.48 g/mol
LogP5.60
Rot. Bonds3

About (2Z,9R)-9-(1,3-benzodioxol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

(2Z,9R)-9-(1,3-benzodioxol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 125428918) has the molecular formula C28H22O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is (2Z,9R)-9-(1,3-benzodioxol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

Compound Name(2Z,9R)-9-(1,3-benzodioxol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
PubChem CID125428918
Molecular FormulaC28H22O6
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name(2Z,9R)-9-(1,3-benzodioxol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESCC(C)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1
InChIInChI=1S/C28H22O6/c1-15(2)17-5-3-16(4-6-17)11-24-27(30)19-8-10-22-26(28(19)34-24)20(13-25(29)33-22)18-7-9-21-23(12-18)32-14-31-21/h3-12,15,20H,13-14H2,1-2H3/b24-11-/t20-/m1/s1
InChIKeyFAKJJTAOINKPKK-ULDGNCBVSA-N
XLogP5.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E)-9-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 176586158
(2Z)-2-benzylidene-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110206822
(2Z,9S)-2-[(4-propan-2-ylphenyl)methylidene]-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125427950
(2Z)-9-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 102565175
(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110206492
(2Z,9R)-9-(2-oxo-1H-quinolin-3-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125430426
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(4-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 162976348
(2Z,9R)-2-[(4-methoxyphenyl)methylidene]-9-(3-methoxy-4-propan-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99995987
9-(1,3-benzodioxol-5-yl)-2-[(1-methylindol-3-yl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 163027253
(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110207771
(2Z,9R)-9-(4-oxochromen-3-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125432546
(2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124879602

Frequently Asked Questions

What is the IUPAC name of (2Z,9R)-9-(1,3-benzodioxol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The IUPAC name of (2Z,9R)-9-(1,3-benzodioxol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 125428918) is (2Z,9R)-9-(1,3-benzodioxol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.
What is the SMILES notation for (2Z,9R)-9-(1,3-benzodioxol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The canonical SMILES for (2Z,9R)-9-(1,3-benzodioxol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is CC(C)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1.
What is the InChIKey of (2Z,9R)-9-(1,3-benzodioxol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The InChIKey is FAKJJTAOINKPKK-ULDGNCBVSA-N. The full InChI is InChI=1S/C28H22O6/c1-15(2)17-5-3-16(4-6-17)11-24-27(30)19-8-10-22-26(28(19)34-24)20(13-25(29)33-22)18-7-9-21-23(12-18)32-14-31-21/h3-12,15,20H,13-14H2,1-2H3/b24-11-/t20-/m1/s1.
What are the key properties of (2Z,9R)-9-(1,3-benzodioxol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
(2Z,9R)-9-(1,3-benzodioxol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 454.48 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,9R)-9-(1,3-benzodioxol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 125428918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).