(2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C17H22O4 — CID 10108282

IUPAC(2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)c3ccc(O)c(O)c3C(=O)C[C@@H]12
InChIInChI=1S/C17H22O4/c1-16(2)12-8-11(19)14-9(4-5-10(18)15(14)21)17(12,3)7-6-13(16)20/h4-5,12-13,18,20-21H,6-8H2,1-3H3/t12-,13-,17+/m0/s1
InChIKeyDBXOYSCQKGYZEZ-GDZNZVCISA-N
MW290.36 g/mol
LogP2.74
Rot. Bonds

About (2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

(2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 10108282) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID10108282
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)c3ccc(O)c(O)c3C(=O)C[C@@H]12
InChIInChI=1S/C17H22O4/c1-16(2)12-8-11(19)14-9(4-5-10(18)15(14)21)17(12,3)7-6-13(16)20/h4-5,12-13,18,20-21H,6-8H2,1-3H3/t12-,13-,17+/m0/s1
InChIKeyDBXOYSCQKGYZEZ-GDZNZVCISA-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

(4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
CID 10016971
2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163115438
4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione
CID 85127063
(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
4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163047415
(4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 91138576
(4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134962714
(2S,4aS,10aR)-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 135067648
4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,7-diol
CID 162849911
4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 76518516
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of (2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 10108282) is (2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for (2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for (2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is CC1(C)[C@@H](O)CC[C@]2(C)c3ccc(O)c(O)c3C(=O)C[C@@H]12.
What is the InChIKey of (2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is DBXOYSCQKGYZEZ-GDZNZVCISA-N. The full InChI is InChI=1S/C17H22O4/c1-16(2)12-8-11(19)14-9(4-5-10(18)15(14)21)17(12,3)7-6-13(16)20/h4-5,12-13,18,20-21H,6-8H2,1-3H3/t12-,13-,17+/m0/s1.
What are the key properties of (2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
(2S,4aS,10aR)-2,7,8-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 (2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 10108282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).