(4aR,10aS)-4a,10a-dimethyl-2,3,4,10-tetrahydro-1H-phenanthren-9-one

C16H20O — CID 94034647

IUPAC(4aR,10aS)-4a,10a-dimethyl-2,3,4,10-tetrahydro-1H-phenanthren-9-one
SMILESC[C@@]12CCCC[C@@]1(C)c1ccccc1C(=O)C2
InChIInChI=1S/C16H20O/c1-15-9-5-6-10-16(15,2)13-8-4-3-7-12(13)14(17)11-15/h3-4,7-8H,5-6,9-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyHFABMTQYPGDXBC-HOTGVXAUSA-N
MW228.34 g/mol
LogP4.11
Rot. Bonds

About (4aR,10aS)-4a,10a-dimethyl-2,3,4,10-tetrahydro-1H-phenanthren-9-one

(4aR,10aS)-4a,10a-dimethyl-2,3,4,10-tetrahydro-1H-phenanthren-9-one (PubChem CID 94034647) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is (4aR,10aS)-4a,10a-dimethyl-2,3,4,10-tetrahydro-1H-phenanthren-9-one.

Molecular Properties

Compound Name(4aR,10aS)-4a,10a-dimethyl-2,3,4,10-tetrahydro-1H-phenanthren-9-one
PubChem CID94034647
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name(4aR,10aS)-4a,10a-dimethyl-2,3,4,10-tetrahydro-1H-phenanthren-9-one
SMILESC[C@@]12CCCC[C@@]1(C)c1ccccc1C(=O)C2
InChIInChI=1S/C16H20O/c1-15-9-5-6-10-16(15,2)13-8-4-3-7-12(13)14(17)11-15/h3-4,7-8H,5-6,9-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyHFABMTQYPGDXBC-HOTGVXAUSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aS)-4a,10a-dimethyl-2,3,4,10-tetrahydro-1H-phenanthren-9-one?
The IUPAC name of (4aR,10aS)-4a,10a-dimethyl-2,3,4,10-tetrahydro-1H-phenanthren-9-one (CID 94034647) is (4aR,10aS)-4a,10a-dimethyl-2,3,4,10-tetrahydro-1H-phenanthren-9-one.
What is the SMILES notation for (4aR,10aS)-4a,10a-dimethyl-2,3,4,10-tetrahydro-1H-phenanthren-9-one?
The canonical SMILES for (4aR,10aS)-4a,10a-dimethyl-2,3,4,10-tetrahydro-1H-phenanthren-9-one is C[C@@]12CCCC[C@@]1(C)c1ccccc1C(=O)C2.
What is the InChIKey of (4aR,10aS)-4a,10a-dimethyl-2,3,4,10-tetrahydro-1H-phenanthren-9-one?
The InChIKey is HFABMTQYPGDXBC-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H20O/c1-15-9-5-6-10-16(15,2)13-8-4-3-7-12(13)14(17)11-15/h3-4,7-8H,5-6,9-11H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (4aR,10aS)-4a,10a-dimethyl-2,3,4,10-tetrahydro-1H-phenanthren-9-one?
(4aR,10aS)-4a,10a-dimethyl-2,3,4,10-tetrahydro-1H-phenanthren-9-one has a molecular weight of 228.34 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aS)-4a,10a-dimethyl-2,3,4,10-tetrahydro-1H-phenanthren-9-one is sourced from PubChem (CID 94034647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).