(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione

C20H28O2 — CID 2751812

IUPAC(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
SMILESCC(C)C1=CC(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O
InChIInChI=1S/C20H28O2/c1-12(2)14-11-15(21)17-13(18(14)22)7-8-16-19(3,4)9-6-10-20(16,17)5/h11-12,16H,6-10H2,1-5H3/t16-,20-/m0/s1
InChIKeyMGLVTTCGMPKDDR-JXFKEZNVSA-N
MW300.44 g/mol
LogP4.64
Rot. Bonds1

About (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione

(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione (PubChem CID 2751812) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione.

Molecular Properties

Compound Name(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
PubChem CID2751812
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
SMILESCC(C)C1=CC(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O
InChIInChI=1S/C20H28O2/c1-12(2)14-11-15(21)17-13(18(14)22)7-8-16-19(3,4)9-6-10-20(16,17)5/h11-12,16H,6-10H2,1-5H3/t16-,20-/m0/s1
InChIKeyMGLVTTCGMPKDDR-JXFKEZNVSA-N
XLogP4.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione?
The IUPAC name of (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione (CID 2751812) is (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione.
What is the SMILES notation for (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione?
The canonical SMILES for (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione is CC(C)C1=CC(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O.
What is the InChIKey of (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione?
The InChIKey is MGLVTTCGMPKDDR-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H28O2/c1-12(2)14-11-15(21)17-13(18(14)22)7-8-16-19(3,4)9-6-10-20(16,17)5/h11-12,16H,6-10H2,1-5H3/t16-,20-/m0/s1.
What are the key properties of (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione?
(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione has a molecular weight of 300.44 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione is sourced from PubChem (CID 2751812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).