[(3R,4aS,10aR)-5,6,8-trihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-9,10-dioxo-2,3,4,10a-tetrahydrophenanthren-3-yl] acetate

C22H28O8 — CID 162873694

IUPAC[(3R,4aS,10aR)-5,6,8-trihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-9,10-dioxo-2,3,4,10a-tetrahydrophenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)(C)[C@H]2C(=O)C(=O)c3c(O)c([C@H](C)CO)c(O)c(O)c3[C@@]2(C)C1
InChIInChI=1S/C22H28O8/c1-9(8-23)12-15(25)13-14(18(28)16(12)26)22(5)7-11(30-10(2)24)6-21(3,4)20(22)19(29)17(13)27/h9,11,20,23,25-26,28H,6-8H2,1-5H3/t9-,11-,20-,22-/m1/s1
InChIKeyINOOPOXHUHWXMU-QHTZQTHFSA-N
MW420.46 g/mol
LogP2.29
Rot. Bonds3

About [(3R,4aS,10aR)-5,6,8-trihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-9,10-dioxo-2,3,4,10a-tetrahydrophenanthren-3-yl] acetate

[(3R,4aS,10aR)-5,6,8-trihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-9,10-dioxo-2,3,4,10a-tetrahydrophenanthren-3-yl] acetate (PubChem CID 162873694) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is [(3R,4aS,10aR)-5,6,8-trihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-9,10-dioxo-2,3,4,10a-tetrahydrophenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4aS,10aR)-5,6,8-trihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-9,10-dioxo-2,3,4,10a-tetrahydrophenanthren-3-yl] acetate
PubChem CID162873694
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name[(3R,4aS,10aR)-5,6,8-trihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-9,10-dioxo-2,3,4,10a-tetrahydrophenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)(C)[C@H]2C(=O)C(=O)c3c(O)c([C@H](C)CO)c(O)c(O)c3[C@@]2(C)C1
InChIInChI=1S/C22H28O8/c1-9(8-23)12-15(25)13-14(18(28)16(12)26)22(5)7-11(30-10(2)24)6-21(3,4)20(22)19(29)17(13)27/h9,11,20,23,25-26,28H,6-8H2,1-5H3/t9-,11-,20-,22-/m1/s1
InChIKeyINOOPOXHUHWXMU-QHTZQTHFSA-N
XLogP2.29
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze [(3R,4aS,10aR)-5,6,8-trihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-9,10-dioxo-2,3,4,10a-tetrahydrophenanthren-3-yl] acetate with MolForge

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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
[3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate
CID 163000247
[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
(2S,4aS,10aS)-7-(1,3-dihydroxypropan-2-yl)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
CID 71676405
(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
[(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
[(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate
CID 162892806
[(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate
CID 15375852
[(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 143727779
(2,2,6,6-tetramethyl-1-propan-2-yloxypiperidin-4-yl) acetate
CID 89097628
[(3R)-3-methyl-3-propan-2-ylcyclohexyl] acetate
CID 123414870
[(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 15375850

Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,10aR)-5,6,8-trihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-9,10-dioxo-2,3,4,10a-tetrahydrophenanthren-3-yl] acetate?
The IUPAC name of [(3R,4aS,10aR)-5,6,8-trihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-9,10-dioxo-2,3,4,10a-tetrahydrophenanthren-3-yl] acetate (CID 162873694) is [(3R,4aS,10aR)-5,6,8-trihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-9,10-dioxo-2,3,4,10a-tetrahydrophenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,4aS,10aR)-5,6,8-trihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-9,10-dioxo-2,3,4,10a-tetrahydrophenanthren-3-yl] acetate?
The canonical SMILES for [(3R,4aS,10aR)-5,6,8-trihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-9,10-dioxo-2,3,4,10a-tetrahydrophenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC(C)(C)[C@H]2C(=O)C(=O)c3c(O)c([C@H](C)CO)c(O)c(O)c3[C@@]2(C)C1.
What is the InChIKey of [(3R,4aS,10aR)-5,6,8-trihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-9,10-dioxo-2,3,4,10a-tetrahydrophenanthren-3-yl] acetate?
The InChIKey is INOOPOXHUHWXMU-QHTZQTHFSA-N. The full InChI is InChI=1S/C22H28O8/c1-9(8-23)12-15(25)13-14(18(28)16(12)26)22(5)7-11(30-10(2)24)6-21(3,4)20(22)19(29)17(13)27/h9,11,20,23,25-26,28H,6-8H2,1-5H3/t9-,11-,20-,22-/m1/s1.
What are the key properties of [(3R,4aS,10aR)-5,6,8-trihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-9,10-dioxo-2,3,4,10a-tetrahydrophenanthren-3-yl] acetate?
[(3R,4aS,10aR)-5,6,8-trihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-9,10-dioxo-2,3,4,10a-tetrahydrophenanthren-3-yl] acetate has a molecular weight of 420.46 g/mol, XLogP of 2.29, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,10aR)-5,6,8-trihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-9,10-dioxo-2,3,4,10a-tetrahydrophenanthren-3-yl] acetate is sourced from PubChem (CID 162873694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).