(4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione

C22H28O4 — CID 24905925

IUPAC(4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione
SMILESCOC1=CC(=O)C2=C(C[C@@]3(O2)C(C)=CC[C@@H]2C(C)(C)CCC[C@]23C)C1=O
InChIInChI=1S/C22H28O4/c1-13-7-8-17-20(2,3)9-6-10-21(17,4)22(13)12-14-18(24)16(25-5)11-15(23)19(14)26-22/h7,11,17H,6,8-10,12H2,1-5H3/t17-,21-,22-/m1/s1
InChIKeyQPRNTNCJNLAVDW-ZPMCFJSWSA-N
MW356.46 g/mol
LogP4.26
Rot. Bonds1

About (4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione

(4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione (PubChem CID 24905925) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione.

Molecular Properties

Compound Name(4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione
PubChem CID24905925
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione
SMILESCOC1=CC(=O)C2=C(C[C@@]3(O2)C(C)=CC[C@@H]2C(C)(C)CCC[C@]23C)C1=O
InChIInChI=1S/C22H28O4/c1-13-7-8-17-20(2,3)9-6-10-21(17,4)22(13)12-14-18(24)16(25-5)11-15(23)19(14)26-22/h7,11,17H,6,8-10,12H2,1-5H3/t17-,21-,22-/m1/s1
InChIKeyQPRNTNCJNLAVDW-ZPMCFJSWSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione?
The IUPAC name of (4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione (CID 24905925) is (4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione.
What is the SMILES notation for (4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione?
The canonical SMILES for (4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione is COC1=CC(=O)C2=C(C[C@@]3(O2)C(C)=CC[C@@H]2C(C)(C)CCC[C@]23C)C1=O.
What is the InChIKey of (4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione?
The InChIKey is QPRNTNCJNLAVDW-ZPMCFJSWSA-N. The full InChI is InChI=1S/C22H28O4/c1-13-7-8-17-20(2,3)9-6-10-21(17,4)22(13)12-14-18(24)16(25-5)11-15(23)19(14)26-22/h7,11,17H,6,8-10,12H2,1-5H3/t17-,21-,22-/m1/s1.
What are the key properties of (4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione?
(4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione has a molecular weight of 356.46 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione is sourced from PubChem (CID 24905925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).