2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate

C22H30O6 — CID 162931884

IUPAC2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate
SMILESCC(=O)OCC(C)C1=C(O)C2=C(C(=O)C1=O)C1(C)CCCC(C)(C)C1CC2O
InChIInChI=1S/C22H30O6/c1-11(10-28-12(2)23)15-18(25)16-13(24)9-14-21(3,4)7-6-8-22(14,5)17(16)20(27)19(15)26/h11,13-14,24-25H,6-10H2,1-5H3
InChIKeyLJLLLZFYWYUZTM-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.04
Rot. Bonds3

About 2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate

2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate (PubChem CID 162931884) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate.

Molecular Properties

Compound Name2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate
PubChem CID162931884
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate
SMILESCC(=O)OCC(C)C1=C(O)C2=C(C(=O)C1=O)C1(C)CCCC(C)(C)C1CC2O
InChIInChI=1S/C22H30O6/c1-11(10-28-12(2)23)15-18(25)16-13(24)9-14-21(3,4)7-6-8-22(14,5)17(16)20(27)19(15)26/h11,13-14,24-25H,6-10H2,1-5H3
InChIKeyLJLLLZFYWYUZTM-UHFFFAOYSA-N
XLogP3.04
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate
CID 162999299
(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 2751795
2-[(4bS,9S,10S)-10-ethoxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
CID 155459884
(8-hydroxy-9-methoxy-1,4a-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl acetate
CID 162857157
(10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl) acetate
CID 73085132
10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 14193975
[(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate
CID 11612006
(4bS,8aS,9R)-1-hydroxy-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-dione
CID 50908345
4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 22967439
1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione
CID 5458236
[(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate
CID 10651415
(8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl) octadec-9-enoate
CID 85220085

Frequently Asked Questions

What is the IUPAC name of 2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate?
The IUPAC name of 2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate (CID 162931884) is 2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate.
What is the SMILES notation for 2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate?
The canonical SMILES for 2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate is CC(=O)OCC(C)C1=C(O)C2=C(C(=O)C1=O)C1(C)CCCC(C)(C)C1CC2O.
What is the InChIKey of 2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate?
The InChIKey is LJLLLZFYWYUZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6/c1-11(10-28-12(2)23)15-18(25)16-13(24)9-14-21(3,4)7-6-8-22(14,5)17(16)20(27)19(15)26/h11,13-14,24-25H,6-10H2,1-5H3.
What are the key properties of 2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate?
2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate has a molecular weight of 390.48 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate is sourced from PubChem (CID 162931884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).