(4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione

C20H24O3 — CID 56659752

IUPAC(4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione
SMILESCC(C)C1=CC2=CC=C3C(C)(C)CC(=O)C[C@@]3(C)C2=C(O)C1=O
InChIInChI=1S/C20H24O3/c1-11(2)14-8-12-6-7-15-19(3,4)9-13(21)10-20(15,5)16(12)18(23)17(14)22/h6-8,11,23H,9-10H2,1-5H3/t20-/m1/s1
InChIKeyVRXNUYDBZCMQCD-HXUWFJFHSA-N
MW312.41 g/mol
LogP4.23
Rot. Bonds1

About (4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione

(4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione (PubChem CID 56659752) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione.

Molecular Properties

Compound Name(4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione
PubChem CID56659752
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione
SMILESCC(C)C1=CC2=CC=C3C(C)(C)CC(=O)C[C@@]3(C)C2=C(O)C1=O
InChIInChI=1S/C20H24O3/c1-11(2)14-8-12-6-7-15-19(3,4)9-13(21)10-20(15,5)16(12)18(23)17(14)22/h6-8,11,23H,9-10H2,1-5H3/t20-/m1/s1
InChIKeyVRXNUYDBZCMQCD-HXUWFJFHSA-N
XLogP4.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione with MolForge

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Related Compounds

Taxodione
CID 73588
Avarone A
CID 452329
21-Hydroxy-Ent-Isozonarone
CID 11716891
3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 44567043
4-Hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 275527
Isobharangin
CID 56659753
6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,5-dien-1-one
CID 20055186
methyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
CID 15602227
7-Hydroxy-1,1,4a,8-tetramethyl-3,4-dihydrophenanthrene-2,6-dione
CID 44347218
14-Hydroxyabieta-6,8,13-triene-11,12-dione
CID 2751794
(4bS,8aS)-4-hydroxy-2-(2-hydroxyethyl)-1,4b,8,8-tetramethyl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 485602
Viridone
CID 102005792

Frequently Asked Questions

What is the IUPAC name of (4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione?
The IUPAC name of (4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione (CID 56659752) is (4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione.
What is the SMILES notation for (4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione?
The canonical SMILES for (4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione is CC(C)C1=CC2=CC=C3C(C)(C)CC(=O)C[C@@]3(C)C2=C(O)C1=O.
What is the InChIKey of (4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione?
The InChIKey is VRXNUYDBZCMQCD-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H24O3/c1-11(2)14-8-12-6-7-15-19(3,4)9-13(21)10-20(15,5)16(12)18(23)17(14)22/h6-8,11,23H,9-10H2,1-5H3/t20-/m1/s1.
What are the key properties of (4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione?
(4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione has a molecular weight of 312.41 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione is sourced from PubChem (CID 56659752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).