[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate

C28H30O14 — CID 101439775

IUPAC[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C2(C(C)=O)C(=O)C(C(C)=O)C(=O)C23C(=O)C=C(C(C)=O)C3C(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H30O14/c1-10(29)17-8-19(36)28(21(17)12(3)31)25(38)20(11(2)30)24(37)27(28,13(4)32)26-23(41-16(7)35)22(40-15(6)34)18(42-26)9-39-14(5)33/h8,18,20-23,26H,9H2,1-7H3/t18-,20?,21?,22-,23-,26-,27?,28?/m1/s1
InChIKeyAASUTPMIJZPXBB-DPXLVBKRSA-N
MW590.53 g/mol
LogP-0.60
Rot. Bonds9

About [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate (PubChem CID 101439775) has the molecular formula C28H30O14 and a molecular weight of 590.53 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate
PubChem CID101439775
Molecular FormulaC28H30O14
Molecular Weight590.53 g/mol
Exact Mass590.16
IUPAC Name[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C2(C(C)=O)C(=O)C(C(C)=O)C(=O)C23C(=O)C=C(C(C)=O)C3C(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H30O14/c1-10(29)17-8-19(36)28(21(17)12(3)31)25(38)20(11(2)30)24(37)27(28,13(4)32)26-23(41-16(7)35)22(40-15(6)34)18(42-26)9-39-14(5)33/h8,18,20-23,26H,9H2,1-7H3/t18-,20?,21?,22-,23-,26-,27?,28?/m1/s1
InChIKeyAASUTPMIJZPXBB-DPXLVBKRSA-N
XLogP-0.60
TPSA207.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate with MolForge

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

Launch Full Analysis

Related Compounds

diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate
CID 134867414
(1R,5R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione
CID 101336952
(1R,5S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione
CID 101336953
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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate (CID 101439775) is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](C2(C(C)=O)C(=O)C(C(C)=O)C(=O)C23C(=O)C=C(C(C)=O)C3C(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate?
The InChIKey is AASUTPMIJZPXBB-DPXLVBKRSA-N. The full InChI is InChI=1S/C28H30O14/c1-10(29)17-8-19(36)28(21(17)12(3)31)25(38)20(11(2)30)24(37)27(28,13(4)32)26-23(41-16(7)35)22(40-15(6)34)18(42-26)9-39-14(5)33/h8,18,20-23,26H,9H2,1-7H3/t18-,20?,21?,22-,23-,26-,27?,28?/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate has a molecular weight of 590.53 g/mol, XLogP of -0.60, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 101439775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).