2-[(4aS,9S,9aR)-9,9a-dihydro-4aH-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione

C21H22O3 — CID 98161071

IUPAC2-[(4aS,9S,9aR)-9,9a-dihydro-4aH-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C([C@H]2c3ccccc3O[C@H]3C=CC=C[C@@H]32)C(=O)C1
InChIInChI=1S/C21H22O3/c1-21(2)11-15(22)20(16(23)12-21)19-13-7-3-5-9-17(13)24-18-10-6-4-8-14(18)19/h3-10,13,17,19-20H,11-12H2,1-2H3/t13-,17-,19+/m0/s1
InChIKeyPFIATCKNWAZFSM-SOVGHPHASA-N
MW322.40 g/mol
LogP3.85
Rot. Bonds1

About 2-[(4aS,9S,9aR)-9,9a-dihydro-4aH-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione

2-[(4aS,9S,9aR)-9,9a-dihydro-4aH-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 98161071) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-[(4aS,9S,9aR)-9,9a-dihydro-4aH-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(4aS,9S,9aR)-9,9a-dihydro-4aH-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID98161071
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name2-[(4aS,9S,9aR)-9,9a-dihydro-4aH-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C([C@H]2c3ccccc3O[C@H]3C=CC=C[C@@H]32)C(=O)C1
InChIInChI=1S/C21H22O3/c1-21(2)11-15(22)20(16(23)12-21)19-13-7-3-5-9-17(13)24-18-10-6-4-8-14(18)19/h3-10,13,17,19-20H,11-12H2,1-2H3/t13-,17-,19+/m0/s1
InChIKeyPFIATCKNWAZFSM-SOVGHPHASA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.85
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 2-[(4aS,9S,9aR)-9,9a-dihydro-4aH-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(4aS,9S,9aR)-9,9a-dihydro-4aH-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione (CID 98161071) is 2-[(4aS,9S,9aR)-9,9a-dihydro-4aH-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(4aS,9S,9aR)-9,9a-dihydro-4aH-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(4aS,9S,9aR)-9,9a-dihydro-4aH-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C([C@H]2c3ccccc3O[C@H]3C=CC=C[C@@H]32)C(=O)C1.
What is the InChIKey of 2-[(4aS,9S,9aR)-9,9a-dihydro-4aH-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is PFIATCKNWAZFSM-SOVGHPHASA-N. The full InChI is InChI=1S/C21H22O3/c1-21(2)11-15(22)20(16(23)12-21)19-13-7-3-5-9-17(13)24-18-10-6-4-8-14(18)19/h3-10,13,17,19-20H,11-12H2,1-2H3/t13-,17-,19+/m0/s1.
What are the key properties of 2-[(4aS,9S,9aR)-9,9a-dihydro-4aH-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(4aS,9S,9aR)-9,9a-dihydro-4aH-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 322.40 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,9S,9aR)-9,9a-dihydro-4aH-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 98161071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).