(4bR)-1,8a-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione

C20H26O4 — CID 44559796

IUPAC(4bR)-1,8a-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
SMILESCC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)C1(O)C=C2
InChIInChI=1S/C20H26O4/c1-11(2)13-15(21)12-7-10-20(24)18(3,4)8-6-9-19(20,5)14(12)17(23)16(13)22/h7,10-11,21,24H,6,8-9H2,1-5H3/t19-,20?/m1/s1
InChIKeyUNLXJPFNWQDCFZ-FIWHBWSRSA-N
MW330.42 g/mol
LogP3.42
Rot. Bonds1

About (4bR)-1,8a-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione

(4bR)-1,8a-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione (PubChem CID 44559796) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (4bR)-1,8a-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione.

Molecular Properties

Compound Name(4bR)-1,8a-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
PubChem CID44559796
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(4bR)-1,8a-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
SMILESCC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)C1(O)C=C2
InChIInChI=1S/C20H26O4/c1-11(2)13-15(21)12-7-10-20(24)18(3,4)8-6-9-19(20,5)14(12)17(23)16(13)22/h7,10-11,21,24H,6,8-9H2,1-5H3/t19-,20?/m1/s1
InChIKeyUNLXJPFNWQDCFZ-FIWHBWSRSA-N
XLogP3.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Royleanone
CID 442084
14-Hydroxyabieta-6,8,13-triene-11,12-dione
CID 2751794
7-Ketoroyleanone
CID 2751800
9,10-Dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 162953223
1-Hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 275526
(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-2-prop-2-enyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 9973913
(4bR,8aR)-1-hydroxy-8a-methoxy-4b,8,8-trimethyl-2-prop-1-en-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,4-dione
CID 10450195
(4aS,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,3,4a,5-tetrahydronaphthalene-2,6-dione
CID 14355901
(4bS,8aS,10R)-1,10-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 15480774
(4aR,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 49831849
(4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 162922425
(4bS,8aS,9R,10R)-9,10-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 162953224

Frequently Asked Questions

What is the IUPAC name of (4bR)-1,8a-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione?
The IUPAC name of (4bR)-1,8a-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione (CID 44559796) is (4bR)-1,8a-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione.
What is the SMILES notation for (4bR)-1,8a-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione?
The canonical SMILES for (4bR)-1,8a-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione is CC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)C1(O)C=C2.
What is the InChIKey of (4bR)-1,8a-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione?
The InChIKey is UNLXJPFNWQDCFZ-FIWHBWSRSA-N. The full InChI is InChI=1S/C20H26O4/c1-11(2)13-15(21)12-7-10-20(24)18(3,4)8-6-9-19(20,5)14(12)17(23)16(13)22/h7,10-11,21,24H,6,8-9H2,1-5H3/t19-,20?/m1/s1.
What are the key properties of (4bR)-1,8a-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione?
(4bR)-1,8a-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione has a molecular weight of 330.42 g/mol, XLogP of 3.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR)-1,8a-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione is sourced from PubChem (CID 44559796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).