(2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione

C20H24O4 — CID 56659753

IUPAC(2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione
SMILESCC(C)C1=CC2=CC=C3C(C)(C)[C@@H](O)C(=O)C[C@]3(C)C2=C(O)C1=O
InChIInChI=1S/C20H24O4/c1-10(2)12-8-11-6-7-14-19(3,4)18(24)13(21)9-20(14,5)15(11)17(23)16(12)22/h6-8,10,18,23-24H,9H2,1-5H3/t18-,20-/m0/s1
InChIKeySJWCDFURBYTOML-ICSRJNTNSA-N
MW328.41 g/mol
LogP3.20
Rot. Bonds1

About (2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione

(2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione (PubChem CID 56659753) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione.

Molecular Properties

Compound Name(2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione
PubChem CID56659753
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione
SMILESCC(C)C1=CC2=CC=C3C(C)(C)[C@@H](O)C(=O)C[C@]3(C)C2=C(O)C1=O
InChIInChI=1S/C20H24O4/c1-10(2)12-8-11-6-7-14-19(3,4)18(24)13(21)9-20(14,5)15(11)17(23)16(12)22/h6-8,10,18,23-24H,9H2,1-5H3/t18-,20-/m0/s1
InChIKeySJWCDFURBYTOML-ICSRJNTNSA-N
XLogP3.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Taxodione
CID 73588
Neridienone A
CID 100630
(4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one
CID 102122202
Taxodone
CID 275528
Remangilone A
CID 10503181
Yucalexin P15
CID 131752048
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
21-Hydroxypregna-1,4,9(11),16-tetraene-3,20-dione
CID 13923636
4-Hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 275527
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
(4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
CID 10314713
Lonchophylloid A
CID 10314714

Frequently Asked Questions

What is the IUPAC name of (2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione?
The IUPAC name of (2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione (CID 56659753) is (2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione.
What is the SMILES notation for (2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione?
The canonical SMILES for (2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione is CC(C)C1=CC2=CC=C3C(C)(C)[C@@H](O)C(=O)C[C@]3(C)C2=C(O)C1=O.
What is the InChIKey of (2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione?
The InChIKey is SJWCDFURBYTOML-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H24O4/c1-10(2)12-8-11-6-7-14-19(3,4)18(24)13(21)9-20(14,5)15(11)17(23)16(12)22/h6-8,10,18,23-24H,9H2,1-5H3/t18-,20-/m0/s1.
What are the key properties of (2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione?
(2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione has a molecular weight of 328.41 g/mol, XLogP of 3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione is sourced from PubChem (CID 56659753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).