[(2S,3R,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-oxo-1,3,4,5,6,7,8a,9-octahydrophenanthren-3-yl] acetate

C22H32O3 — CID 14287363

IUPAC[(2S,3R,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-oxo-1,3,4,5,6,7,8a,9-octahydrophenanthren-3-yl] acetate
SMILESC=C[C@]1(C)CC2=C(C[C@H]1OC(C)=O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O
InChIInChI=1S/C22H32O3/c1-7-21(5)13-15-16(11-19(21)25-14(2)23)22(6)10-8-9-20(3,4)18(22)12-17(15)24/h7,18-19H,1,8-13H2,2-6H3/t18-,19+,21+,22+/m0/s1
InChIKeyQSGPAMWFRMOPST-YVNJGZBMSA-N
MW344.50 g/mol
LogP5.01
Rot. Bonds2

About [(2S,3R,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-oxo-1,3,4,5,6,7,8a,9-octahydrophenanthren-3-yl] acetate

[(2S,3R,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-oxo-1,3,4,5,6,7,8a,9-octahydrophenanthren-3-yl] acetate (PubChem CID 14287363) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(2S,3R,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-oxo-1,3,4,5,6,7,8a,9-octahydrophenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-oxo-1,3,4,5,6,7,8a,9-octahydrophenanthren-3-yl] acetate
PubChem CID14287363
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(2S,3R,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-oxo-1,3,4,5,6,7,8a,9-octahydrophenanthren-3-yl] acetate
SMILESC=C[C@]1(C)CC2=C(C[C@H]1OC(C)=O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O
InChIInChI=1S/C22H32O3/c1-7-21(5)13-15-16(11-19(21)25-14(2)23)22(6)10-8-9-20(3,4)18(22)12-17(15)24/h7,18-19H,1,8-13H2,2-6H3/t18-,19+,21+,22+/m0/s1
InChIKeyQSGPAMWFRMOPST-YVNJGZBMSA-N
XLogP5.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-oxo-1,3,4,5,6,7,8a,9-octahydrophenanthren-3-yl] acetate?
The IUPAC name of [(2S,3R,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-oxo-1,3,4,5,6,7,8a,9-octahydrophenanthren-3-yl] acetate (CID 14287363) is [(2S,3R,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-oxo-1,3,4,5,6,7,8a,9-octahydrophenanthren-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-oxo-1,3,4,5,6,7,8a,9-octahydrophenanthren-3-yl] acetate?
The canonical SMILES for [(2S,3R,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-oxo-1,3,4,5,6,7,8a,9-octahydrophenanthren-3-yl] acetate is C=C[C@]1(C)CC2=C(C[C@H]1OC(C)=O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O.
What is the InChIKey of [(2S,3R,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-oxo-1,3,4,5,6,7,8a,9-octahydrophenanthren-3-yl] acetate?
The InChIKey is QSGPAMWFRMOPST-YVNJGZBMSA-N. The full InChI is InChI=1S/C22H32O3/c1-7-21(5)13-15-16(11-19(21)25-14(2)23)22(6)10-8-9-20(3,4)18(22)12-17(15)24/h7,18-19H,1,8-13H2,2-6H3/t18-,19+,21+,22+/m0/s1.
What are the key properties of [(2S,3R,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-oxo-1,3,4,5,6,7,8a,9-octahydrophenanthren-3-yl] acetate?
[(2S,3R,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-oxo-1,3,4,5,6,7,8a,9-octahydrophenanthren-3-yl] acetate has a molecular weight of 344.50 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-oxo-1,3,4,5,6,7,8a,9-octahydrophenanthren-3-yl] acetate is sourced from PubChem (CID 14287363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).