[(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate

C21H26O3 — CID 102393971

IUPAC[(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate
SMILESCC(=O)O[C@@H]1CCc2c(ccc3cc(C(C)C)c(O)cc23)C1(C)C
InChIInChI=1S/C21H26O3/c1-12(2)16-10-14-6-8-18-15(17(14)11-19(16)23)7-9-20(21(18,4)5)24-13(3)22/h6,8,10-12,20,23H,7,9H2,1-5H3/t20-/m1/s1
InChIKeyVAOOUXRVYRUSNC-HXUWFJFHSA-N
MW326.44 g/mol
LogP4.82
Rot. Bonds2

About [(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate

[(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate (PubChem CID 102393971) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is [(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate
PubChem CID102393971
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name[(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate
SMILESCC(=O)O[C@@H]1CCc2c(ccc3cc(C(C)C)c(O)cc23)C1(C)C
InChIInChI=1S/C21H26O3/c1-12(2)16-10-14-6-8-18-15(17(14)11-19(16)23)7-9-20(21(18,4)5)24-13(3)22/h6,8,10-12,20,23H,7,9H2,1-5H3/t20-/m1/s1
InChIKeyVAOOUXRVYRUSNC-HXUWFJFHSA-N
XLogP4.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate?
The IUPAC name of [(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate (CID 102393971) is [(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate.
What is the SMILES notation for [(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate?
The canonical SMILES for [(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate is CC(=O)O[C@@H]1CCc2c(ccc3cc(C(C)C)c(O)cc23)C1(C)C.
What is the InChIKey of [(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate?
The InChIKey is VAOOUXRVYRUSNC-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26O3/c1-12(2)16-10-14-6-8-18-15(17(14)11-19(16)23)7-9-20(21(18,4)5)24-13(3)22/h6,8,10-12,20,23H,7,9H2,1-5H3/t20-/m1/s1.
What are the key properties of [(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate?
[(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate has a molecular weight of 326.44 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate is sourced from PubChem (CID 102393971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).