[2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate

C24H26O11 — CID 44566485

IUPAC[2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate
SMILESCC(=O)OCC1([C@H]2Cc3oc(cc3C=O)[C@H]3O[C@]3(C)C[C@@H]3OC(=O)[C@]4(O[C@@H]34)[C@H](OC(C)=O)C2)CO1
InChIInChI=1S/C24H26O11/c1-11(26)29-9-23(10-30-23)14-5-15-13(8-25)4-16(32-15)19-22(3,34-19)7-17-20-24(35-20,21(28)33-17)18(6-14)31-12(2)27/h4,8,14,17-20H,5-7,9-10H2,1-3H3/t14-,17-,18+,19+,20-,22+,23?,24-/m0/s1
InChIKeyMDDFLFJJQIKZRR-JNQTXWNNSA-N
MW490.46 g/mol
LogP1.20
Rot. Bonds5

About [2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate

[2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate (PubChem CID 44566485) has the molecular formula C24H26O11 and a molecular weight of 490.46 g/mol. Its IUPAC name is [2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate.

Molecular Properties

Compound Name[2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate
PubChem CID44566485
Molecular FormulaC24H26O11
Molecular Weight490.46 g/mol
Exact Mass490.15
IUPAC Name[2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate
SMILESCC(=O)OCC1([C@H]2Cc3oc(cc3C=O)[C@H]3O[C@]3(C)C[C@@H]3OC(=O)[C@]4(O[C@@H]34)[C@H](OC(C)=O)C2)CO1
InChIInChI=1S/C24H26O11/c1-11(26)29-9-23(10-30-23)14-5-15-13(8-25)4-16(32-15)19-22(3,34-19)7-17-20-24(35-20,21(28)33-17)18(6-14)31-12(2)27/h4,8,14,17-20H,5-7,9-10H2,1-3H3/t14-,17-,18+,19+,20-,22+,23?,24-/m0/s1
InChIKeyMDDFLFJJQIKZRR-JNQTXWNNSA-N
XLogP1.20
TPSA146.70 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate?
The IUPAC name of [2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate (CID 44566485) is [2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate.
What is the SMILES notation for [2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate?
The canonical SMILES for [2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate is CC(=O)OCC1([C@H]2Cc3oc(cc3C=O)[C@H]3O[C@]3(C)C[C@@H]3OC(=O)[C@]4(O[C@@H]34)[C@H](OC(C)=O)C2)CO1.
What is the InChIKey of [2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate?
The InChIKey is MDDFLFJJQIKZRR-JNQTXWNNSA-N. The full InChI is InChI=1S/C24H26O11/c1-11(26)29-9-23(10-30-23)14-5-15-13(8-25)4-16(32-15)19-22(3,34-19)7-17-20-24(35-20,21(28)33-17)18(6-14)31-12(2)27/h4,8,14,17-20H,5-7,9-10H2,1-3H3/t14-,17-,18+,19+,20-,22+,23?,24-/m0/s1.
What are the key properties of [2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate?
[2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate has a molecular weight of 490.46 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate is sourced from PubChem (CID 44566485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).