1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate

C21H28O6 — CID 5275229

IUPAC1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate
SMILESCC(=O)OC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2O
InChIInChI=1S/C21H28O6/c1-10(27-11(2)22)14-17(24)15-12(23)9-13-20(3,4)7-6-8-21(13,5)16(15)19(26)18(14)25/h10,12-13,23-24H,6-9H2,1-5H3/t10?,12-,13+,21+/m1/s1
InChIKeyXXLSAUHGAFIPFS-IRKRLPQMSA-N
MW376.45 g/mol
LogP2.80
Rot. Bonds2

About 1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate

1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate (PubChem CID 5275229) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate.

Molecular Properties

Compound Name1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate
PubChem CID5275229
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate
SMILESCC(=O)OC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2O
InChIInChI=1S/C21H28O6/c1-10(27-11(2)22)14-17(24)15-12(23)9-13-20(3,4)7-6-8-21(13,5)16(15)19(26)18(14)25/h10,12-13,23-24H,6-9H2,1-5H3/t10?,12-,13+,21+/m1/s1
InChIKeyXXLSAUHGAFIPFS-IRKRLPQMSA-N
XLogP2.80
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.80
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'}

Analyze 1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate with MolForge

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Related Compounds

(1S,9R,12R,13S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 44613662
(4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione
CID 127041906
Taxoquinone
CID 99965
7-Acetylhorminone
CID 2751796
Columbaridione
CID 131752806
6beta,7alpha-Diacetoxyroyleanone
CID 11750829
(1S,9R,12R,13R)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 44613788
7alpha-Acetoxy-6beta-hydroxyroyleanone
CID 2751798
(4aS,10aR,11aR,11bS)-2-hydroxy-4,4,8,11b-tetramethyl-4a,5,6,10a,11,11a-hexahydronaphtho[2,1-f][1]benzofuran-3,9-dione
CID 10782510
(1S,9R,12R,13S,16R)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 60151312
7-O-Methylhorminone
CID 183563
Horminone
CID 2751795

Frequently Asked Questions

What is the IUPAC name of 1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate?
The IUPAC name of 1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate (CID 5275229) is 1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate.
What is the SMILES notation for 1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate?
The canonical SMILES for 1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate is CC(=O)OC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2O.
What is the InChIKey of 1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate?
The InChIKey is XXLSAUHGAFIPFS-IRKRLPQMSA-N. The full InChI is InChI=1S/C21H28O6/c1-10(27-11(2)22)14-17(24)15-12(23)9-13-20(3,4)7-6-8-21(13,5)16(15)19(26)18(14)25/h10,12-13,23-24H,6-9H2,1-5H3/t10?,12-,13+,21+/m1/s1.
What are the key properties of 1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate?
1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate has a molecular weight of 376.45 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate is sourced from PubChem (CID 5275229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).