(7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione

C15H16O4 — CID 118753007

IUPAC(7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione
SMILESCc1c2c(cc3c1C(=O)[C@](C)(CO)C3)C(=O)OCC2
InChIInChI=1S/C15H16O4/c1-8-10-3-4-19-14(18)11(10)5-9-6-15(2,7-16)13(17)12(8)9/h5,16H,3-4,6-7H2,1-2H3/t15-/m0/s1
InChIKeyBUSZGOSUVDUJED-HNNXBMFYSA-N
MW260.29 g/mol
LogP1.45
Rot. Bonds1

About (7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione

(7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione (PubChem CID 118753007) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione.

Molecular Properties

Compound Name(7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione
PubChem CID118753007
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione
SMILESCc1c2c(cc3c1C(=O)[C@](C)(CO)C3)C(=O)OCC2
InChIInChI=1S/C15H16O4/c1-8-10-3-4-19-14(18)11(10)5-9-6-15(2,7-16)13(17)12(8)9/h5,16H,3-4,6-7H2,1-2H3/t15-/m0/s1
InChIKeyBUSZGOSUVDUJED-HNNXBMFYSA-N
XLogP1.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione?
The IUPAC name of (7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione (CID 118753007) is (7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione.
What is the SMILES notation for (7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione?
The canonical SMILES for (7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione is Cc1c2c(cc3c1C(=O)[C@](C)(CO)C3)C(=O)OCC2.
What is the InChIKey of (7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione?
The InChIKey is BUSZGOSUVDUJED-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H16O4/c1-8-10-3-4-19-14(18)11(10)5-9-6-15(2,7-16)13(17)12(8)9/h5,16H,3-4,6-7H2,1-2H3/t15-/m0/s1.
What are the key properties of (7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione?
(7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione has a molecular weight of 260.29 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione is sourced from PubChem (CID 118753007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).