(4aS)-6-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one

C15H16O2 — CID 6708578

IUPAC(4aS)-6-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one
SMILESC[C@]12CCC(=O)C=C1CCc1ccc(O)cc12
InChIInChI=1S/C15H16O2/c1-15-7-6-13(17)8-11(15)4-2-10-3-5-12(16)9-14(10)15/h3,5,8-9,16H,2,4,6-7H2,1H3/t15-/m0/s1
InChIKeyNPJWANZASAIMBS-HNNXBMFYSA-N
MW228.29 g/mol
LogP2.89
Rot. Bonds

About (4aS)-6-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one

(4aS)-6-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one (PubChem CID 6708578) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (4aS)-6-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aS)-6-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one
PubChem CID6708578
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name(4aS)-6-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one
SMILESC[C@]12CCC(=O)C=C1CCc1ccc(O)cc12
InChIInChI=1S/C15H16O2/c1-15-7-6-13(17)8-11(15)4-2-10-3-5-12(16)9-14(10)15/h3,5,8-9,16H,2,4,6-7H2,1H3/t15-/m0/s1
InChIKeyNPJWANZASAIMBS-HNNXBMFYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS)-6-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one?
The IUPAC name of (4aS)-6-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one (CID 6708578) is (4aS)-6-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one.
What is the SMILES notation for (4aS)-6-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one?
The canonical SMILES for (4aS)-6-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one is C[C@]12CCC(=O)C=C1CCc1ccc(O)cc12.
What is the InChIKey of (4aS)-6-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one?
The InChIKey is NPJWANZASAIMBS-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H16O2/c1-15-7-6-13(17)8-11(15)4-2-10-3-5-12(16)9-14(10)15/h3,5,8-9,16H,2,4,6-7H2,1H3/t15-/m0/s1.
What are the key properties of (4aS)-6-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one?
(4aS)-6-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one has a molecular weight of 228.29 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-6-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one is sourced from PubChem (CID 6708578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).