[(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

C22H28O8 — CID 91742730

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@]2(C)C(=C(O)C(=O)c3c(O)c(C(C)(C)O)c(O)c(O)c32)C1(C)C
InChIInChI=1S/C22H28O8/c1-9(23)30-10-7-8-22(6)12-11(15(25)18(28)19(22)20(10,2)3)14(24)13(21(4,5)29)17(27)16(12)26/h10,24,26-29H,7-8H2,1-6H3/t10-,22-/m0/s1
InChIKeyNEUOBACLWJDQHI-MGUXCZDKSA-N
MW420.46 g/mol
LogP3.05
Rot. Bonds2

About [(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

[(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 (PubChem CID 91742730) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91742730
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@]2(C)C(=C(O)C(=O)c3c(O)c(C(C)(C)O)c(O)c(O)c32)C1(C)C
InChIInChI=1S/C22H28O8/c1-9(23)30-10-7-8-22(6)12-11(15(25)18(28)19(22)20(10,2)3)14(24)13(21(4,5)29)17(27)16(12)26/h10,24,26-29H,7-8H2,1-6H3/t10-,22-/m0/s1
InChIKeyNEUOBACLWJDQHI-MGUXCZDKSA-N
XLogP3.05
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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
[(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
CID 101316944
[3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate
CID 78146504
[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
(2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162847502
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
[(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124935525
[(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate
CID 90662154
(7-acetyloxy-5-thia-10,11-diazadispiro[3.1.36.24]undecan-3-yl) acetate
CID 121002233
[(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 69250817
(3a,7,7-trimethyl-4,5,6,7a-tetrahydrobenzotrioxol-4-yl) acetate
CID 10799464
5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one
CID 75968312

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@]2(C)C(=C(O)C(=O)c3c(O)c(C(C)(C)O)c(O)c(O)c32)C1(C)C.
What is the InChIKey of [(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?
The InChIKey is NEUOBACLWJDQHI-MGUXCZDKSA-N. The full InChI is InChI=1S/C22H28O8/c1-9(23)30-10-7-8-22(6)12-11(15(25)18(28)19(22)20(10,2)3)14(24)13(21(4,5)29)17(27)16(12)26/h10,24,26-29H,7-8H2,1-6H3/t10-,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 420.46 g/mol, XLogP of 3.05, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91742730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).