(2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one

C18H22O3 — CID 11694896

IUPAC(2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one
SMILESCc1cc2c(cc1O)[C@@]1(C)CC[C@H](O)C(C)(C)C1=CC2=O
InChIInChI=1S/C18H22O3/c1-10-7-11-12(8-13(10)19)18(4)6-5-16(21)17(2,3)15(18)9-14(11)20/h7-9,16,19,21H,5-6H2,1-4H3/t16-,18+/m0/s1
InChIKeyXKTPGZPMUGPQQP-FUHWJXTLSA-N
MW286.37 g/mol
LogP3.26
Rot. Bonds

About (2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one

(2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one (PubChem CID 11694896) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one
PubChem CID11694896
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one
SMILESCc1cc2c(cc1O)[C@@]1(C)CC[C@H](O)C(C)(C)C1=CC2=O
InChIInChI=1S/C18H22O3/c1-10-7-11-12(8-13(10)19)18(4)6-5-16(21)17(2,3)15(18)9-14(11)20/h7-9,16,19,21H,5-6H2,1-4H3/t16-,18+/m0/s1
InChIKeyXKTPGZPMUGPQQP-FUHWJXTLSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-Di-tert-butyl-4-hydroxybenzaldehyde
CID 73219
Resistomycin
CID 135430323
Nimbidiol
CID 11334829
2-Hydroxyanthraquinone
CID 11796
6-Ketoestradiol
CID 66419
6-Benzoyl-2-naphthol
CID 93271
Sageone
CID 6481824
Jaspic Acid
CID 10179787
Isodiospyrin
CID 99298
4-Hydroxy-1-naphthaldehyde
CID 344290
Neodiospyrin
CID 16072922
(-)-Averantin
CID 10044783

Frequently Asked Questions

What is the IUPAC name of (2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one?
The IUPAC name of (2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one (CID 11694896) is (2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one.
What is the SMILES notation for (2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one?
The canonical SMILES for (2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one is Cc1cc2c(cc1O)[C@@]1(C)CC[C@H](O)C(C)(C)C1=CC2=O.
What is the InChIKey of (2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one?
The InChIKey is XKTPGZPMUGPQQP-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H22O3/c1-10-7-11-12(8-13(10)19)18(4)6-5-16(21)17(2,3)15(18)9-14(11)20/h7-9,16,19,21H,5-6H2,1-4H3/t16-,18+/m0/s1.
What are the key properties of (2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one?
(2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one has a molecular weight of 286.37 g/mol, XLogP of 3.26, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one is sourced from PubChem (CID 11694896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).