[(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate

C20H28O3 — CID 70672709

IUPAC[(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate
SMILESCC(=O)O[C@@H]1CCC=C2C3(C)CCC(=O)C(C)(C)C3=CCC21C
InChIInChI=1S/C20H28O3/c1-13(21)23-17-8-6-7-15-19(4)12-10-16(22)18(2,3)14(19)9-11-20(15,17)5/h7,9,17H,6,8,10-12H2,1-5H3/t17-,19?,20?/m1/s1
InChIKeyBLDHNZNHNMDBRT-QHGAOEGBSA-N
MW316.44 g/mol
LogP4.37
Rot. Bonds1

About [(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate

[(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate (PubChem CID 70672709) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is [(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate
PubChem CID70672709
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name[(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate
SMILESCC(=O)O[C@@H]1CCC=C2C3(C)CCC(=O)C(C)(C)C3=CCC21C
InChIInChI=1S/C20H28O3/c1-13(21)23-17-8-6-7-15-19(4)12-10-16(22)18(2,3)14(19)9-11-20(15,17)5/h7,9,17H,6,8,10-12H2,1-5H3/t17-,19?,20?/m1/s1
InChIKeyBLDHNZNHNMDBRT-QHGAOEGBSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.37
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 [(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate?
The IUPAC name of [(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate (CID 70672709) is [(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate.
What is the SMILES notation for [(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate?
The canonical SMILES for [(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate is CC(=O)O[C@@H]1CCC=C2C3(C)CCC(=O)C(C)(C)C3=CCC21C.
What is the InChIKey of [(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate?
The InChIKey is BLDHNZNHNMDBRT-QHGAOEGBSA-N. The full InChI is InChI=1S/C20H28O3/c1-13(21)23-17-8-6-7-15-19(4)12-10-16(22)18(2,3)14(19)9-11-20(15,17)5/h7,9,17H,6,8,10-12H2,1-5H3/t17-,19?,20?/m1/s1.
What are the key properties of [(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate?
[(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate has a molecular weight of 316.44 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate is sourced from PubChem (CID 70672709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).