(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione

C16H24O3 — CID 53497332

IUPAC(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione
SMILESCC1(C)CCC(=O)[C@]2(C)[C@H]3CC(=O)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C16H24O3/c1-14(2)7-6-12(17)16(4)10(14)5-8-15(3)11(16)9-13(18)19-15/h10-11H,5-9H2,1-4H3/t10-,11-,15+,16-/m0/s1
InChIKeyYKMYMDZGWXGYQU-QMMBQJITSA-N
MW264.36 g/mol
LogP3.11
Rot. Bonds

About (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione

(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione (PubChem CID 53497332) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione.

Molecular Properties

Compound Name(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione
PubChem CID53497332
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione
SMILESCC1(C)CCC(=O)[C@]2(C)[C@H]3CC(=O)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C16H24O3/c1-14(2)7-6-12(17)16(4)10(14)5-8-15(3)11(16)9-13(18)19-15/h10-11H,5-9H2,1-4H3/t10-,11-,15+,16-/m0/s1
InChIKeyYKMYMDZGWXGYQU-QMMBQJITSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione?
The IUPAC name of (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione (CID 53497332) is (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione.
What is the SMILES notation for (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione?
The canonical SMILES for (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione is CC1(C)CCC(=O)[C@]2(C)[C@H]3CC(=O)O[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione?
The InChIKey is YKMYMDZGWXGYQU-QMMBQJITSA-N. The full InChI is InChI=1S/C16H24O3/c1-14(2)7-6-12(17)16(4)10(14)5-8-15(3)11(16)9-13(18)19-15/h10-11H,5-9H2,1-4H3/t10-,11-,15+,16-/m0/s1.
What are the key properties of (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione?
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione has a molecular weight of 264.36 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione is sourced from PubChem (CID 53497332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).