[(1S)-1-(2,4b,7,10a-tetramethyl-1,8-dioxo-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-2-yl)ethyl] acetate

C22H32O4 — CID 54074409

IUPAC[(1S)-1-(2,4b,7,10a-tetramethyl-1,8-dioxo-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-2-yl)ethyl] acetate
SMILESCC(=O)O[C@@H](C)C1(C)C=CC2C(C)(CCC3C(=O)C(C)CCC32C)C1=O
InChIInChI=1S/C22H32O4/c1-13-7-10-21(5)16(18(13)24)8-11-22(6)17(21)9-12-20(4,19(22)25)14(2)26-15(3)23/h9,12-14,16-17H,7-8,10-11H2,1-6H3/t13?,14-,16?,17?,20?,21?,22?/m0/s1
InChIKeyMIRGPGQHFJXAMR-OILOYNJMSA-N
MW360.49 g/mol
LogP4.12
Rot. Bonds2

About [(1S)-1-(2,4b,7,10a-tetramethyl-1,8-dioxo-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-2-yl)ethyl] acetate

[(1S)-1-(2,4b,7,10a-tetramethyl-1,8-dioxo-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-2-yl)ethyl] acetate (PubChem CID 54074409) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1S)-1-(2,4b,7,10a-tetramethyl-1,8-dioxo-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-2-yl)ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(2,4b,7,10a-tetramethyl-1,8-dioxo-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-2-yl)ethyl] acetate
PubChem CID54074409
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1S)-1-(2,4b,7,10a-tetramethyl-1,8-dioxo-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-2-yl)ethyl] acetate
SMILESCC(=O)O[C@@H](C)C1(C)C=CC2C(C)(CCC3C(=O)C(C)CCC32C)C1=O
InChIInChI=1S/C22H32O4/c1-13-7-10-21(5)16(18(13)24)8-11-22(6)17(21)9-12-20(4,19(22)25)14(2)26-15(3)23/h9,12-14,16-17H,7-8,10-11H2,1-6H3/t13?,14-,16?,17?,20?,21?,22?/m0/s1
InChIKeyMIRGPGQHFJXAMR-OILOYNJMSA-N
XLogP4.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1S)-1-(2,4b,7,10a-tetramethyl-1,8-dioxo-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-2-yl)ethyl] acetate?
The IUPAC name of [(1S)-1-(2,4b,7,10a-tetramethyl-1,8-dioxo-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-2-yl)ethyl] acetate (CID 54074409) is [(1S)-1-(2,4b,7,10a-tetramethyl-1,8-dioxo-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-2-yl)ethyl] acetate.
What is the SMILES notation for [(1S)-1-(2,4b,7,10a-tetramethyl-1,8-dioxo-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-2-yl)ethyl] acetate?
The canonical SMILES for [(1S)-1-(2,4b,7,10a-tetramethyl-1,8-dioxo-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-2-yl)ethyl] acetate is CC(=O)O[C@@H](C)C1(C)C=CC2C(C)(CCC3C(=O)C(C)CCC32C)C1=O.
What is the InChIKey of [(1S)-1-(2,4b,7,10a-tetramethyl-1,8-dioxo-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-2-yl)ethyl] acetate?
The InChIKey is MIRGPGQHFJXAMR-OILOYNJMSA-N. The full InChI is InChI=1S/C22H32O4/c1-13-7-10-21(5)16(18(13)24)8-11-22(6)17(21)9-12-20(4,19(22)25)14(2)26-15(3)23/h9,12-14,16-17H,7-8,10-11H2,1-6H3/t13?,14-,16?,17?,20?,21?,22?/m0/s1.
What are the key properties of [(1S)-1-(2,4b,7,10a-tetramethyl-1,8-dioxo-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-2-yl)ethyl] acetate?
[(1S)-1-(2,4b,7,10a-tetramethyl-1,8-dioxo-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-2-yl)ethyl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4b,7,10a-tetramethyl-1,8-dioxo-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-2-yl)ethyl] acetate is sourced from PubChem (CID 54074409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).