[(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate

C22H32O3 — CID 10736255

IUPAC[(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate
SMILESC=CC1=C[C@@H](OC(C)=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)CC[C@@]23C)[C@@H]1C
InChIInChI=1S/C22H32O3/c1-7-15-12-17(25-14(3)23)20-16(13(15)2)8-9-18-21(4,5)19(24)10-11-22(18,20)6/h7,12-13,16-18,20H,1,8-11H2,2-6H3/t13-,16-,17-,18-,20+,22-/m1/s1
InChIKeyIYAJNZPPTQEEST-ZJLVHUEYSA-N
MW344.50 g/mol
LogP4.72
Rot. Bonds2

About [(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate

[(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate (PubChem CID 10736255) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate
PubChem CID10736255
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate
SMILESC=CC1=C[C@@H](OC(C)=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)CC[C@@]23C)[C@@H]1C
InChIInChI=1S/C22H32O3/c1-7-15-12-17(25-14(3)23)20-16(13(15)2)8-9-18-21(4,5)19(24)10-11-22(18,20)6/h7,12-13,16-18,20H,1,8-11H2,2-6H3/t13-,16-,17-,18-,20+,22-/m1/s1
InChIKeyIYAJNZPPTQEEST-ZJLVHUEYSA-N
XLogP4.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate?
The IUPAC name of [(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate (CID 10736255) is [(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate.
What is the SMILES notation for [(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate?
The canonical SMILES for [(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate is C=CC1=C[C@@H](OC(C)=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)CC[C@@]23C)[C@@H]1C.
What is the InChIKey of [(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate?
The InChIKey is IYAJNZPPTQEEST-ZJLVHUEYSA-N. The full InChI is InChI=1S/C22H32O3/c1-7-15-12-17(25-14(3)23)20-16(13(15)2)8-9-18-21(4,5)19(24)10-11-22(18,20)6/h7,12-13,16-18,20H,1,8-11H2,2-6H3/t13-,16-,17-,18-,20+,22-/m1/s1.
What are the key properties of [(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate?
[(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate has a molecular weight of 344.50 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate is sourced from PubChem (CID 10736255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).