(2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione

C24H20O3 — CID 1342733

IUPAC(2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione
SMILESCC(=O)[C@@H](C(=O)c1ccccc1)[C@H]1c2ccccc2Oc2ccc(C)cc21
InChIInChI=1S/C24H20O3/c1-15-12-13-21-19(14-15)23(18-10-6-7-11-20(18)27-21)22(16(2)25)24(26)17-8-4-3-5-9-17/h3-14,22-23H,1-2H3/t22-,23+/m1/s1
InChIKeyWJCDXMWCRHFOGU-PKTZIBPZSA-N
MW356.42 g/mol
LogP5.32
Rot. Bonds4

About (2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione

(2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione (PubChem CID 1342733) has the molecular formula C24H20O3 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name(2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione
PubChem CID1342733
Molecular FormulaC24H20O3
Molecular Weight356.42 g/mol
Exact Mass356.14
IUPAC Name(2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione
SMILESCC(=O)[C@@H](C(=O)c1ccccc1)[C@H]1c2ccccc2Oc2ccc(C)cc21
InChIInChI=1S/C24H20O3/c1-15-12-13-21-19(14-15)23(18-10-6-7-11-20(18)27-21)22(16(2)25)24(26)17-8-4-3-5-9-17/h3-14,22-23H,1-2H3/t22-,23+/m1/s1
InChIKeyWJCDXMWCRHFOGU-PKTZIBPZSA-N
XLogP5.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione?
The IUPAC name of (2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione (CID 1342733) is (2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione.
What is the SMILES notation for (2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione?
The canonical SMILES for (2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione is CC(=O)[C@@H](C(=O)c1ccccc1)[C@H]1c2ccccc2Oc2ccc(C)cc21.
What is the InChIKey of (2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione?
The InChIKey is WJCDXMWCRHFOGU-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H20O3/c1-15-12-13-21-19(14-15)23(18-10-6-7-11-20(18)27-21)22(16(2)25)24(26)17-8-4-3-5-9-17/h3-14,22-23H,1-2H3/t22-,23+/m1/s1.
What are the key properties of (2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione?
(2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione has a molecular weight of 356.42 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 1342733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).