1-hydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydro-4bH-phenanthrene-3,4-dione

C19H24O3 — CID 162942763

IUPAC1-hydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydro-4bH-phenanthrene-3,4-dione
SMILESCC(C)C1=C(O)C2=C(C(=O)C1=O)C1CCCC(C)(C)C1C=C2
InChIInChI=1S/C19H24O3/c1-10(2)14-16(20)12-7-8-13-11(6-5-9-19(13,3)4)15(12)18(22)17(14)21/h7-8,10-11,13,20H,5-6,9H2,1-4H3
InChIKeyZXBMMNBXLGHIEU-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.92
Rot. Bonds1

About 1-hydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydro-4bH-phenanthrene-3,4-dione

1-hydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydro-4bH-phenanthrene-3,4-dione (PubChem CID 162942763) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-hydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydro-4bH-phenanthrene-3,4-dione.

Molecular Properties

Compound Name1-hydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydro-4bH-phenanthrene-3,4-dione
PubChem CID162942763
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name1-hydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydro-4bH-phenanthrene-3,4-dione
SMILESCC(C)C1=C(O)C2=C(C(=O)C1=O)C1CCCC(C)(C)C1C=C2
InChIInChI=1S/C19H24O3/c1-10(2)14-16(20)12-7-8-13-11(6-5-9-19(13,3)4)15(12)18(22)17(14)21/h7-8,10-11,13,20H,5-6,9H2,1-4H3
InChIKeyZXBMMNBXLGHIEU-UHFFFAOYSA-N
XLogP3.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione
CID 5458236
6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one
CID 162871030
(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
(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
(4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 95240147
(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
1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene
CID 174859891
1,1-dimethyl-2-propan-2-ylcyclopentane
CID 23384810
6-bromo-1,1,4,4-tetramethyl-2,3,4a,8a-tetrahydronaphthalene
CID 142949508
4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
CID 162992044
(4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one
CID 95565261
(4bR,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 97046597

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydro-4bH-phenanthrene-3,4-dione?
The IUPAC name of 1-hydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydro-4bH-phenanthrene-3,4-dione (CID 162942763) is 1-hydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydro-4bH-phenanthrene-3,4-dione.
What is the SMILES notation for 1-hydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydro-4bH-phenanthrene-3,4-dione?
The canonical SMILES for 1-hydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydro-4bH-phenanthrene-3,4-dione is CC(C)C1=C(O)C2=C(C(=O)C1=O)C1CCCC(C)(C)C1C=C2.
What is the InChIKey of 1-hydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydro-4bH-phenanthrene-3,4-dione?
The InChIKey is ZXBMMNBXLGHIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-10(2)14-16(20)12-7-8-13-11(6-5-9-19(13,3)4)15(12)18(22)17(14)21/h7-8,10-11,13,20H,5-6,9H2,1-4H3.
What are the key properties of 1-hydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydro-4bH-phenanthrene-3,4-dione?
1-hydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydro-4bH-phenanthrene-3,4-dione has a molecular weight of 300.40 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydro-4bH-phenanthrene-3,4-dione is sourced from PubChem (CID 162942763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).