(4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione

C17H20O4 — CID 10016971

IUPAC(4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
SMILESCC1(C)C(=O)CC[C@]2(C)c3ccc(O)c(O)c3C(=O)C[C@@H]12
InChIInChI=1S/C17H20O4/c1-16(2)12-8-11(19)14-9(4-5-10(18)15(14)21)17(12,3)7-6-13(16)20/h4-5,12,18,21H,6-8H2,1-3H3/t12-,17+/m0/s1
InChIKeySFAIBUCIFDOSEB-YVEFUNNKSA-N
MW288.34 g/mol
LogP2.95
Rot. Bonds

About (4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione

(4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione (PubChem CID 10016971) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione.

Molecular Properties

Compound Name(4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
PubChem CID10016971
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
SMILESCC1(C)C(=O)CC[C@]2(C)c3ccc(O)c(O)c3C(=O)C[C@@H]12
InChIInChI=1S/C17H20O4/c1-16(2)12-8-11(19)14-9(4-5-10(18)15(14)21)17(12,3)7-6-13(16)20/h4-5,12,18,21H,6-8H2,1-3H3/t12-,17+/m0/s1
InChIKeySFAIBUCIFDOSEB-YVEFUNNKSA-N
XLogP2.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
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

(2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 10108282
4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione
CID 85127063
(4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134962714
(4aS,10aR)-6-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
CID 162842140
(4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 23643424
(4aR,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163065985
(1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
CID 10543293
(4aR,9R,10aS)-9-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163115712
(4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 162820599
(4aS,10aR)-6-hydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163087625
(4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 91138576
4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163047415

Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione?
The IUPAC name of (4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione (CID 10016971) is (4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione.
What is the SMILES notation for (4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione?
The canonical SMILES for (4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione is CC1(C)C(=O)CC[C@]2(C)c3ccc(O)c(O)c3C(=O)C[C@@H]12.
What is the InChIKey of (4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione?
The InChIKey is SFAIBUCIFDOSEB-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H20O4/c1-16(2)12-8-11(19)14-9(4-5-10(18)15(14)21)17(12,3)7-6-13(16)20/h4-5,12,18,21H,6-8H2,1-3H3/t12-,17+/m0/s1.
What are the key properties of (4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione?
(4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione has a molecular weight of 288.34 g/mol, XLogP of 2.95, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione is sourced from PubChem (CID 10016971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).