(4aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9-dihydro-3H-phenanthren-2-one

C20H26O — CID 15275960

IUPAC(4aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9-dihydro-3H-phenanthren-2-one
SMILESCC(C)c1ccc2c(c1)CC=C1C(C)(C)C(=O)CC[C@@]12C
InChIInChI=1S/C20H26O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h6,8-9,12-13H,7,10-11H2,1-5H3/t20-/m1/s1
InChIKeyTYRUXAFKNYIZRG-HXUWFJFHSA-N
MW282.43 g/mol
LogP4.94
Rot. Bonds1

About (4aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9-dihydro-3H-phenanthren-2-one

(4aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9-dihydro-3H-phenanthren-2-one (PubChem CID 15275960) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is (4aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9-dihydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9-dihydro-3H-phenanthren-2-one
PubChem CID15275960
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name(4aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9-dihydro-3H-phenanthren-2-one
SMILESCC(C)c1ccc2c(c1)CC=C1C(C)(C)C(=O)CC[C@@]12C
InChIInChI=1S/C20H26O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h6,8-9,12-13H,7,10-11H2,1-5H3/t20-/m1/s1
InChIKeyTYRUXAFKNYIZRG-HXUWFJFHSA-N
XLogP4.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9-dihydro-3H-phenanthren-2-one?
The IUPAC name of (4aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9-dihydro-3H-phenanthren-2-one (CID 15275960) is (4aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9-dihydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9-dihydro-3H-phenanthren-2-one?
The canonical SMILES for (4aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9-dihydro-3H-phenanthren-2-one is CC(C)c1ccc2c(c1)CC=C1C(C)(C)C(=O)CC[C@@]12C.
What is the InChIKey of (4aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9-dihydro-3H-phenanthren-2-one?
The InChIKey is TYRUXAFKNYIZRG-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H26O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h6,8-9,12-13H,7,10-11H2,1-5H3/t20-/m1/s1.
What are the key properties of (4aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9-dihydro-3H-phenanthren-2-one?
(4aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9-dihydro-3H-phenanthren-2-one has a molecular weight of 282.43 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9-dihydro-3H-phenanthren-2-one is sourced from PubChem (CID 15275960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).