[(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate

C22H30O4 — CID 14287365

IUPAC[(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate
SMILESC=C[C@]1(C)CC2=C(C(=O)[C@H]1OC(C)=O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O
InChIInChI=1S/C22H30O4/c1-7-21(5)12-14-15(24)11-16-20(3,4)9-8-10-22(16,6)17(14)18(25)19(21)26-13(2)23/h7,16,19H,1,8-12H2,2-6H3/t16-,19+,21+,22-/m0/s1
InChIKeyXAYVLUVWBBOCRT-MQYXYMALSA-N
MW358.48 g/mol
LogP4.19
Rot. Bonds2

About [(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate

[(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate (PubChem CID 14287365) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate
PubChem CID14287365
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate
SMILESC=C[C@]1(C)CC2=C(C(=O)[C@H]1OC(C)=O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O
InChIInChI=1S/C22H30O4/c1-7-21(5)12-14-15(24)11-16-20(3,4)9-8-10-22(16,6)17(14)18(25)19(21)26-13(2)23/h7,16,19H,1,8-12H2,2-6H3/t16-,19+,21+,22-/m0/s1
InChIKeyXAYVLUVWBBOCRT-MQYXYMALSA-N
XLogP4.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate?
The IUPAC name of [(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate (CID 14287365) is [(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate?
The canonical SMILES for [(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate is C=C[C@]1(C)CC2=C(C(=O)[C@H]1OC(C)=O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O.
What is the InChIKey of [(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate?
The InChIKey is XAYVLUVWBBOCRT-MQYXYMALSA-N. The full InChI is InChI=1S/C22H30O4/c1-7-21(5)12-14-15(24)11-16-20(3,4)9-8-10-22(16,6)17(14)18(25)19(21)26-13(2)23/h7,16,19H,1,8-12H2,2-6H3/t16-,19+,21+,22-/m0/s1.
What are the key properties of [(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate?
[(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate has a molecular weight of 358.48 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate is sourced from PubChem (CID 14287365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).