[(2S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate

C22H32O2 — CID 162985291

IUPAC[(2S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]2C1(C)C
InChIInChI=1S/C22H32O2/c1-14(2)16-7-9-18-17(13-16)8-10-19-21(4,5)20(24-15(3)23)11-12-22(18,19)6/h7,9,13-14,19-20H,8,10-12H2,1-6H3/t19-,20+,22-/m1/s1
InChIKeyCGCMREBLRQFVLX-RZUBCFFCSA-N
MW328.50 g/mol
LogP5.38
Rot. Bonds2

About [(2S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate

[(2S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate (PubChem CID 162985291) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is [(2S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
PubChem CID162985291
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name[(2S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]2C1(C)C
InChIInChI=1S/C22H32O2/c1-14(2)16-7-9-18-17(13-16)8-10-19-21(4,5)20(24-15(3)23)11-12-22(18,19)6/h7,9,13-14,19-20H,8,10-12H2,1-6H3/t19-,20+,22-/m1/s1
InChIKeyCGCMREBLRQFVLX-RZUBCFFCSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(2S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate?
The IUPAC name of [(2S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate (CID 162985291) is [(2S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate.
What is the SMILES notation for [(2S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate?
The canonical SMILES for [(2S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]2C1(C)C.
What is the InChIKey of [(2S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate?
The InChIKey is CGCMREBLRQFVLX-RZUBCFFCSA-N. The full InChI is InChI=1S/C22H32O2/c1-14(2)16-7-9-18-17(13-16)8-10-19-21(4,5)20(24-15(3)23)11-12-22(18,19)6/h7,9,13-14,19-20H,8,10-12H2,1-6H3/t19-,20+,22-/m1/s1.
What are the key properties of [(2S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate?
[(2S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate has a molecular weight of 328.50 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate is sourced from PubChem (CID 162985291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).