5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one

C21H26O5 — CID 162928996

IUPAC5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one
SMILESC=C(C)c1c(O)c2c(c(O)c1OC)C1(C)CCCC(C)(C)C1=C(O)C2=O
InChIInChI=1S/C21H26O5/c1-10(2)11-14(22)12-13(16(24)18(11)26-6)21(5)9-7-8-20(3,4)19(21)17(25)15(12)23/h22,24-25H,1,7-9H2,2-6H3
InChIKeyICYZJIFZEACARX-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.62
Rot. Bonds2

About 5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one

5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one (PubChem CID 162928996) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one
PubChem CID162928996
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one
SMILESC=C(C)c1c(O)c2c(c(O)c1OC)C1(C)CCCC(C)(C)C1=C(O)C2=O
InChIInChI=1S/C21H26O5/c1-10(2)11-14(22)12-13(16(24)18(11)26-6)21(5)9-7-8-20(3,4)19(21)17(25)15(12)23/h22,24-25H,1,7-9H2,2-6H3
InChIKeyICYZJIFZEACARX-UHFFFAOYSA-N
XLogP4.62
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one
CID 75968312
(4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
CID 101313319
[(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate
CID 23252568
[(2S,4aS)-5,6,8,10-tetrahydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
CID 91742730
[5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
CID 20979833
(3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate
CID 11129114
(4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one
CID 57404389
[(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate
CID 10863519
[2-(6-acetyloxy-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)-3-hydroxypropyl] acetate
CID 85089588
5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione
CID 90810888
(6aS,10aS)-11-hydroxy-12-methoxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one
CID 11508443
(4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
CID 71676383

Frequently Asked Questions

What is the IUPAC name of 5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one?
The IUPAC name of 5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one (CID 162928996) is 5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one.
What is the SMILES notation for 5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one?
The canonical SMILES for 5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one is C=C(C)c1c(O)c2c(c(O)c1OC)C1(C)CCCC(C)(C)C1=C(O)C2=O.
What is the InChIKey of 5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one?
The InChIKey is ICYZJIFZEACARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-10(2)11-14(22)12-13(16(24)18(11)26-6)21(5)9-7-8-20(3,4)19(21)17(25)15(12)23/h22,24-25H,1,7-9H2,2-6H3.
What are the key properties of 5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one?
5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one has a molecular weight of 358.43 g/mol, XLogP of 4.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one is sourced from PubChem (CID 162928996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).