(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

C23H32O6 — CID 162857157

IUPAC(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
SMILESCOC1CC2C(C)(COC(C)=O)CCCC2(C)C2=C1C(O)=C(C(C)C)C(=O)C2=O
InChIInChI=1S/C23H32O6/c1-12(2)16-19(25)17-14(28-6)10-15-22(4,11-29-13(3)24)8-7-9-23(15,5)18(17)21(27)20(16)26/h12,14-15,25H,7-11H2,1-6H3
InChIKeyGMLWURBAMKQTPH-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.70
Rot. Bonds4

About (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

(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 (PubChem CID 162857157) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162857157
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name(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
SMILESCOC1CC2C(C)(COC(C)=O)CCCC2(C)C2=C1C(O)=C(C(C)C)C(=O)C2=O
InChIInChI=1S/C23H32O6/c1-12(2)16-19(25)17-14(28-6)10-15-22(4,11-29-13(3)24)8-7-9-23(15,5)18(17)21(27)20(16)26/h12,14-15,25H,7-11H2,1-6H3
InChIKeyGMLWURBAMKQTPH-UHFFFAOYSA-N
XLogP3.70
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
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

2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate
CID 162931884
(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
(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
(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
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
[(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
CID 138978791
[(1R,4aS,4bR,7S,9R,10aS)-9-acetyloxy-7-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 162976243
[(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
4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid
CID 71234584
[(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
CID 102052780
[(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1CC2C(C)(COC(C)=O)CCCC2(C)C2=C1C(O)=C(C(C)C)C(=O)C2=O.
What is the InChIKey of (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?
The InChIKey is GMLWURBAMKQTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6/c1-12(2)16-19(25)17-14(28-6)10-15-22(4,11-29-13(3)24)8-7-9-23(15,5)18(17)21(27)20(16)26/h12,14-15,25H,7-11H2,1-6H3.
What are the key properties of (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?
(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 has a molecular weight of 404.50 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162857157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).