(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-fluorene-1,4-dione

C20H26O3 — CID 44597340

IUPAC(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-fluorene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C2
InChIInChI=1S/C20H26O3/c1-11(2)14-16(21)12-10-13-19(3,4)8-7-9-20(13,5)15(12)17(22)18(14)23-6/h10-11H,7-9H2,1-6H3/t20-/m0/s1
InChIKeyLEXZEULYIQDNCX-FQEVSTJZSA-N
MW314.43 g/mol
LogP4.15
Rot. Bonds2

About (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-fluorene-1,4-dione

(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-fluorene-1,4-dione (PubChem CID 44597340) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-fluorene-1,4-dione.

Molecular Properties

Compound Name(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-fluorene-1,4-dione
PubChem CID44597340
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-fluorene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C2
InChIInChI=1S/C20H26O3/c1-11(2)14-16(21)12-10-13-19(3,4)8-7-9-20(13,5)15(12)17(22)18(14)23-6/h10-11H,7-9H2,1-6H3/t20-/m0/s1
InChIKeyLEXZEULYIQDNCX-FQEVSTJZSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.15
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)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-fluorene-1,4-dione?
The IUPAC name of (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-fluorene-1,4-dione (CID 44597340) is (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-fluorene-1,4-dione.
What is the SMILES notation for (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-fluorene-1,4-dione?
The canonical SMILES for (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-fluorene-1,4-dione is COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C2.
What is the InChIKey of (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-fluorene-1,4-dione?
The InChIKey is LEXZEULYIQDNCX-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26O3/c1-11(2)14-16(21)12-10-13-19(3,4)8-7-9-20(13,5)15(12)17(22)18(14)23-6/h10-11H,7-9H2,1-6H3/t20-/m0/s1.
What are the key properties of (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-fluorene-1,4-dione?
(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-fluorene-1,4-dione has a molecular weight of 314.43 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-fluorene-1,4-dione is sourced from PubChem (CID 44597340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).