(4bS,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-1,4-dione

C20H28O3 — CID 25199270

IUPAC(4bS,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C2
InChIInChI=1S/C20H28O3/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/h11,13H,7-10H2,1-6H3/t13-,20-/m0/s1
InChIKeyAVTKDJHUFWOONG-RBZFPXEDSA-N
MW316.44 g/mol
LogP4.23
Rot. Bonds2

About (4bS,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-1,4-dione

(4bS,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-1,4-dione (PubChem CID 25199270) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4bS,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-1,4-dione.

Molecular Properties

Compound Name(4bS,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-1,4-dione
PubChem CID25199270
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4bS,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C2
InChIInChI=1S/C20H28O3/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/h11,13H,7-10H2,1-6H3/t13-,20-/m0/s1
InChIKeyAVTKDJHUFWOONG-RBZFPXEDSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.23
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,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-1,4-dione?
The IUPAC name of (4bS,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-1,4-dione (CID 25199270) is (4bS,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-1,4-dione.
What is the SMILES notation for (4bS,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-1,4-dione?
The canonical SMILES for (4bS,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-1,4-dione is COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C2.
What is the InChIKey of (4bS,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-1,4-dione?
The InChIKey is AVTKDJHUFWOONG-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H28O3/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/h11,13H,7-10H2,1-6H3/t13-,20-/m0/s1.
What are the key properties of (4bS,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-1,4-dione?
(4bS,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-1,4-dione has a molecular weight of 316.44 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-1,4-dione is sourced from PubChem (CID 25199270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).