(4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione

C20H26O3 — CID 15450099

IUPAC(4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
SMILESCC(C)C1=CC(=O)C2=C(CCC3C(C)(C)C(=O)CC[C@]23C)C1=O
InChIInChI=1S/C20H26O3/c1-11(2)13-10-14(21)17-12(18(13)23)6-7-15-19(3,4)16(22)8-9-20(15,17)5/h10-11,15H,6-9H2,1-5H3/t15?,20-/m0/s1
InChIKeyJRDCNBZYYIEMRB-MBABXSBOSA-N
MW314.43 g/mol
LogP3.82
Rot. Bonds1

About (4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione

(4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione (PubChem CID 15450099) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione.

Molecular Properties

Compound Name(4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
PubChem CID15450099
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
SMILESCC(C)C1=CC(=O)C2=C(CCC3C(C)(C)C(=O)CC[C@]23C)C1=O
InChIInChI=1S/C20H26O3/c1-11(2)13-10-14(21)17-12(18(13)23)6-7-15-19(3,4)16(22)8-9-20(15,17)5/h10-11,15H,6-9H2,1-5H3/t15?,20-/m0/s1
InChIKeyJRDCNBZYYIEMRB-MBABXSBOSA-N
XLogP3.82
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione?
The IUPAC name of (4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione (CID 15450099) is (4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione.
What is the SMILES notation for (4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione?
The canonical SMILES for (4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione is CC(C)C1=CC(=O)C2=C(CCC3C(C)(C)C(=O)CC[C@]23C)C1=O.
What is the InChIKey of (4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione?
The InChIKey is JRDCNBZYYIEMRB-MBABXSBOSA-N. The full InChI is InChI=1S/C20H26O3/c1-11(2)13-10-14(21)17-12(18(13)23)6-7-15-19(3,4)16(22)8-9-20(15,17)5/h10-11,15H,6-9H2,1-5H3/t15?,20-/m0/s1.
What are the key properties of (4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione?
(4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione has a molecular weight of 314.43 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione is sourced from PubChem (CID 15450099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).