(2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione

C20H24O5 — CID 118737823

IUPAC(2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione
SMILESCC1=C(C)[C@@H]2CC(=O)C3=C(C(=O)OC(=O)[C@@]4(C[C@H]4C)[C@@H]3O)[C@@]2(C)CC1
InChIInChI=1S/C20H24O5/c1-9-5-6-19(4)12(11(9)3)7-13(21)14-15(19)17(23)25-18(24)20(16(14)22)8-10(20)2/h10,12,16,22H,5-8H2,1-4H3/t10-,12+,16-,19+,20-/m1/s1
InChIKeyLZBFFUIMRBNBSD-VCQJUBLQSA-N
MW344.41 g/mol
LogP2.48
Rot. Bonds

About (2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione

(2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione (PubChem CID 118737823) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione.

Molecular Properties

Compound Name(2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione
PubChem CID118737823
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione
SMILESCC1=C(C)[C@@H]2CC(=O)C3=C(C(=O)OC(=O)[C@@]4(C[C@H]4C)[C@@H]3O)[C@@]2(C)CC1
InChIInChI=1S/C20H24O5/c1-9-5-6-19(4)12(11(9)3)7-13(21)14-15(19)17(23)25-18(24)20(16(14)22)8-10(20)2/h10,12,16,22H,5-8H2,1-4H3/t10-,12+,16-,19+,20-/m1/s1
InChIKeyLZBFFUIMRBNBSD-VCQJUBLQSA-N
XLogP2.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione?
The IUPAC name of (2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione (CID 118737823) is (2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione.
What is the SMILES notation for (2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione?
The canonical SMILES for (2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione is CC1=C(C)[C@@H]2CC(=O)C3=C(C(=O)OC(=O)[C@@]4(C[C@H]4C)[C@@H]3O)[C@@]2(C)CC1.
What is the InChIKey of (2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione?
The InChIKey is LZBFFUIMRBNBSD-VCQJUBLQSA-N. The full InChI is InChI=1S/C20H24O5/c1-9-5-6-19(4)12(11(9)3)7-13(21)14-15(19)17(23)25-18(24)20(16(14)22)8-10(20)2/h10,12,16,22H,5-8H2,1-4H3/t10-,12+,16-,19+,20-/m1/s1.
What are the key properties of (2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione?
(2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione has a molecular weight of 344.41 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione is sourced from PubChem (CID 118737823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).