2,4,6,7-tetraacetyl-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]spiro[4.4]non-7-ene-1,3,9-trione

C22H24O10 — CID 101439777

IUPAC2,4,6,7-tetraacetyl-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]spiro[4.4]non-7-ene-1,3,9-trione
SMILESCC(=O)C1=CC(=O)C2(C(=O)C(C(C)=O)C(=O)C2(C(C)=O)[C@H]2C[C@H](O)[C@@H](CO)O2)C1C(C)=O
InChIInChI=1S/C22H24O10/c1-8(24)12-5-15(29)22(18(12)10(3)26)20(31)17(9(2)25)19(30)21(22,11(4)27)16-6-13(28)14(7-23)32-16/h5,13-14,16-18,23,28H,6-7H2,1-4H3/t13-,14+,16+,17?,18?,21?,22?/m0/s1
InChIKeyDOKWFJULXFJWOB-SFTULVPBSA-N
MW448.42 g/mol
LogP-1.28
Rot. Bonds6

About 2,4,6,7-tetraacetyl-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]spiro[4.4]non-7-ene-1,3,9-trione

2,4,6,7-tetraacetyl-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]spiro[4.4]non-7-ene-1,3,9-trione (PubChem CID 101439777) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is 2,4,6,7-tetraacetyl-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]spiro[4.4]non-7-ene-1,3,9-trione.

Molecular Properties

Compound Name2,4,6,7-tetraacetyl-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]spiro[4.4]non-7-ene-1,3,9-trione
PubChem CID101439777
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name2,4,6,7-tetraacetyl-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]spiro[4.4]non-7-ene-1,3,9-trione
SMILESCC(=O)C1=CC(=O)C2(C(=O)C(C(C)=O)C(=O)C2(C(C)=O)[C@H]2C[C@H](O)[C@@H](CO)O2)C1C(C)=O
InChIInChI=1S/C22H24O10/c1-8(24)12-5-15(29)22(18(12)10(3)26)20(31)17(9(2)25)19(30)21(22,11(4)27)16-6-13(28)14(7-23)32-16/h5,13-14,16-18,23,28H,6-7H2,1-4H3/t13-,14+,16+,17?,18?,21?,22?/m0/s1
InChIKeyDOKWFJULXFJWOB-SFTULVPBSA-N
XLogP-1.28
TPSA169.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,4,6,7-tetraacetyl-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]spiro[4.4]non-7-ene-1,3,9-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,6,7-tetraacetyl-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]spiro[4.4]non-7-ene-1,3,9-trione?
The IUPAC name of 2,4,6,7-tetraacetyl-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]spiro[4.4]non-7-ene-1,3,9-trione (CID 101439777) is 2,4,6,7-tetraacetyl-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]spiro[4.4]non-7-ene-1,3,9-trione.
What is the SMILES notation for 2,4,6,7-tetraacetyl-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]spiro[4.4]non-7-ene-1,3,9-trione?
The canonical SMILES for 2,4,6,7-tetraacetyl-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]spiro[4.4]non-7-ene-1,3,9-trione is CC(=O)C1=CC(=O)C2(C(=O)C(C(C)=O)C(=O)C2(C(C)=O)[C@H]2C[C@H](O)[C@@H](CO)O2)C1C(C)=O.
What is the InChIKey of 2,4,6,7-tetraacetyl-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]spiro[4.4]non-7-ene-1,3,9-trione?
The InChIKey is DOKWFJULXFJWOB-SFTULVPBSA-N. The full InChI is InChI=1S/C22H24O10/c1-8(24)12-5-15(29)22(18(12)10(3)26)20(31)17(9(2)25)19(30)21(22,11(4)27)16-6-13(28)14(7-23)32-16/h5,13-14,16-18,23,28H,6-7H2,1-4H3/t13-,14+,16+,17?,18?,21?,22?/m0/s1.
What are the key properties of 2,4,6,7-tetraacetyl-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]spiro[4.4]non-7-ene-1,3,9-trione?
2,4,6,7-tetraacetyl-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]spiro[4.4]non-7-ene-1,3,9-trione has a molecular weight of 448.42 g/mol, XLogP of -1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,7-tetraacetyl-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]spiro[4.4]non-7-ene-1,3,9-trione is sourced from PubChem (CID 101439777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).