(4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione

C20H28O3 — CID 14635543

IUPAC(4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione
SMILESCC1(C)C(=O)CC[C@@]2(C)[C@@H]3C[C@@H]4COC(=O)[C@]4(C)C=C3CC[C@H]12
InChIInChI=1S/C20H28O3/c1-18(2)15-6-5-12-10-20(4)13(11-23-17(20)22)9-14(12)19(15,3)8-7-16(18)21/h10,13-15H,5-9,11H2,1-4H3/t13-,14-,15-,19+,20-/m1/s1
InChIKeySAWFXJMPLDQMND-IJONRSMUSA-N
MW316.44 g/mol
LogP3.92
Rot. Bonds

About (4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione

(4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione (PubChem CID 14635543) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione.

Molecular Properties

Compound Name(4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione
PubChem CID14635543
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione
SMILESCC1(C)C(=O)CC[C@@]2(C)[C@@H]3C[C@@H]4COC(=O)[C@]4(C)C=C3CC[C@H]12
InChIInChI=1S/C20H28O3/c1-18(2)15-6-5-12-10-20(4)13(11-23-17(20)22)9-14(12)19(15,3)8-7-16(18)21/h10,13-15H,5-9,11H2,1-4H3/t13-,14-,15-,19+,20-/m1/s1
InChIKeySAWFXJMPLDQMND-IJONRSMUSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione?
The IUPAC name of (4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione (CID 14635543) is (4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione.
What is the SMILES notation for (4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione?
The canonical SMILES for (4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione is CC1(C)C(=O)CC[C@@]2(C)[C@@H]3C[C@@H]4COC(=O)[C@]4(C)C=C3CC[C@H]12.
What is the InChIKey of (4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione?
The InChIKey is SAWFXJMPLDQMND-IJONRSMUSA-N. The full InChI is InChI=1S/C20H28O3/c1-18(2)15-6-5-12-10-20(4)13(11-23-17(20)22)9-14(12)19(15,3)8-7-16(18)21/h10,13-15H,5-9,11H2,1-4H3/t13-,14-,15-,19+,20-/m1/s1.
What are the key properties of (4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione?
(4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione has a molecular weight of 316.44 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione is sourced from PubChem (CID 14635543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).