(4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one

C22H24O — CID 101243651

IUPAC(4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one
SMILESCC1(C)CCC(=O)[C@@H]2CC(c3ccccc3)c3ccccc3[C@H]21
InChIInChI=1S/C22H24O/c1-22(2)13-12-20(23)19-14-18(15-8-4-3-5-9-15)16-10-6-7-11-17(16)21(19)22/h3-11,18-19,21H,12-14H2,1-2H3/t18?,19-,21+/m0/s1
InChIKeyYAPRMRNPXFNUCZ-IZOREMLJSA-N
MW304.43 g/mol
LogP5.31
Rot. Bonds1

About (4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one

(4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one (PubChem CID 101243651) has the molecular formula C22H24O and a molecular weight of 304.43 g/mol. Its IUPAC name is (4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one.

Molecular Properties

Compound Name(4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one
PubChem CID101243651
Molecular FormulaC22H24O
Molecular Weight304.43 g/mol
Exact Mass304.18
IUPAC Name(4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one
SMILESCC1(C)CCC(=O)[C@@H]2CC(c3ccccc3)c3ccccc3[C@H]21
InChIInChI=1S/C22H24O/c1-22(2)13-12-20(23)19-14-18(15-8-4-3-5-9-15)16-10-6-7-11-17(16)21(19)22/h3-11,18-19,21H,12-14H2,1-2H3/t18?,19-,21+/m0/s1
InChIKeyYAPRMRNPXFNUCZ-IZOREMLJSA-N
XLogP5.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one?
The IUPAC name of (4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one (CID 101243651) is (4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one.
What is the SMILES notation for (4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one?
The canonical SMILES for (4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one is CC1(C)CCC(=O)[C@@H]2CC(c3ccccc3)c3ccccc3[C@H]21.
What is the InChIKey of (4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one?
The InChIKey is YAPRMRNPXFNUCZ-IZOREMLJSA-N. The full InChI is InChI=1S/C22H24O/c1-22(2)13-12-20(23)19-14-18(15-8-4-3-5-9-15)16-10-6-7-11-17(16)21(19)22/h3-11,18-19,21H,12-14H2,1-2H3/t18?,19-,21+/m0/s1.
What are the key properties of (4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one?
(4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one has a molecular weight of 304.43 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one is sourced from PubChem (CID 101243651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).