2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C17H22O4 — CID 163115438

IUPAC2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC12CCC(O)C(C)(C)C1CC(=O)c1cc(O)c(O)cc12
InChIInChI=1S/C17H22O4/c1-16(2)14-8-11(18)9-6-12(19)13(20)7-10(9)17(14,3)5-4-15(16)21/h6-7,14-15,19-21H,4-5,8H2,1-3H3
InChIKeyXRAYDQRKGATMIV-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.74
Rot. Bonds

About 2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 163115438) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID163115438
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC12CCC(O)C(C)(C)C1CC(=O)c1cc(O)c(O)cc12
InChIInChI=1S/C17H22O4/c1-16(2)14-8-11(18)9-6-12(19)13(20)7-10(9)17(14,3)5-4-15(16)21/h6-7,14-15,19-21H,4-5,8H2,1-3H3
InChIKeyXRAYDQRKGATMIV-UHFFFAOYSA-N
XLogP2.74
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2R,4aS,10aR)-2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 100854503
2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 14191448
(2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 10108282
(4aS)-6-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134169933
(4aR,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162958652
(1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde
CID 14827273
(1S,2S,4aS,10aR)-2-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 169283356
6-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162860786
(4aS,10aR)-6-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
CID 162842140
1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 163002569
(2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
CID 145196060
(2S,4aS,10aR)-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 135067648

Frequently Asked Questions

What is the IUPAC name of 2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of 2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 163115438) is 2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for 2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for 2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is CC12CCC(O)C(C)(C)C1CC(=O)c1cc(O)c(O)cc12.
What is the InChIKey of 2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is XRAYDQRKGATMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-16(2)14-8-11(18)9-6-12(19)13(20)7-10(9)17(14,3)5-4-15(16)21/h6-7,14-15,19-21H,4-5,8H2,1-3H3.
What are the key properties of 2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 290.36 g/mol, XLogP of 2.74, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 163115438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).