8-(1-oxospiro[4,9-dihydro-2H-xanthene-3,1'-cyclopentane]-9-yl)spiro[4.5]decane-7,9-dione

C27H30O4 — CID 91935416

IUPAC8-(1-oxospiro[4,9-dihydro-2H-xanthene-3,1'-cyclopentane]-9-yl)spiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC2=C1C(C1C(=O)CC3(CCCC3)CC1=O)c1ccccc1O2
InChIInChI=1S/C27H30O4/c28-18-13-26(9-3-4-10-26)14-19(29)24(18)23-17-7-1-2-8-21(17)31-22-16-27(11-5-6-12-27)15-20(30)25(22)23/h1-2,7-8,23-24H,3-6,9-16H2
InChIKeyXVXPDHYFKLPDJW-UHFFFAOYSA-N
MW418.53 g/mol
LogP5.45
Rot. Bonds1

About 8-(1-oxospiro[4,9-dihydro-2H-xanthene-3,1'-cyclopentane]-9-yl)spiro[4.5]decane-7,9-dione

8-(1-oxospiro[4,9-dihydro-2H-xanthene-3,1'-cyclopentane]-9-yl)spiro[4.5]decane-7,9-dione (PubChem CID 91935416) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is 8-(1-oxospiro[4,9-dihydro-2H-xanthene-3,1'-cyclopentane]-9-yl)spiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-(1-oxospiro[4,9-dihydro-2H-xanthene-3,1'-cyclopentane]-9-yl)spiro[4.5]decane-7,9-dione
PubChem CID91935416
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Name8-(1-oxospiro[4,9-dihydro-2H-xanthene-3,1'-cyclopentane]-9-yl)spiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC2=C1C(C1C(=O)CC3(CCCC3)CC1=O)c1ccccc1O2
InChIInChI=1S/C27H30O4/c28-18-13-26(9-3-4-10-26)14-19(29)24(18)23-17-7-1-2-8-21(17)31-22-16-27(11-5-6-12-27)15-20(30)25(22)23/h1-2,7-8,23-24H,3-6,9-16H2
InChIKeyXVXPDHYFKLPDJW-UHFFFAOYSA-N
XLogP5.45
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1-oxospiro[4,9-dihydro-2H-xanthene-3,1'-cyclopentane]-9-yl)spiro[4.5]decane-7,9-dione?
The IUPAC name of 8-(1-oxospiro[4,9-dihydro-2H-xanthene-3,1'-cyclopentane]-9-yl)spiro[4.5]decane-7,9-dione (CID 91935416) is 8-(1-oxospiro[4,9-dihydro-2H-xanthene-3,1'-cyclopentane]-9-yl)spiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-(1-oxospiro[4,9-dihydro-2H-xanthene-3,1'-cyclopentane]-9-yl)spiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-(1-oxospiro[4,9-dihydro-2H-xanthene-3,1'-cyclopentane]-9-yl)spiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC2=C1C(C1C(=O)CC3(CCCC3)CC1=O)c1ccccc1O2.
What is the InChIKey of 8-(1-oxospiro[4,9-dihydro-2H-xanthene-3,1'-cyclopentane]-9-yl)spiro[4.5]decane-7,9-dione?
The InChIKey is XVXPDHYFKLPDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4/c28-18-13-26(9-3-4-10-26)14-19(29)24(18)23-17-7-1-2-8-21(17)31-22-16-27(11-5-6-12-27)15-20(30)25(22)23/h1-2,7-8,23-24H,3-6,9-16H2.
What are the key properties of 8-(1-oxospiro[4,9-dihydro-2H-xanthene-3,1'-cyclopentane]-9-yl)spiro[4.5]decane-7,9-dione?
8-(1-oxospiro[4,9-dihydro-2H-xanthene-3,1'-cyclopentane]-9-yl)spiro[4.5]decane-7,9-dione has a molecular weight of 418.53 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-oxospiro[4,9-dihydro-2H-xanthene-3,1'-cyclopentane]-9-yl)spiro[4.5]decane-7,9-dione is sourced from PubChem (CID 91935416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).