[1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate

C31H44O10 — CID 162929867

IUPAC[1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate
SMILESC=C1C2CC(=O)C(C(C)OC(C)=O)C2C(C2(C)CO2)C(OC(=O)CC(C)CC)C1OC(=O)C=C(C)C(C)OC(C)=O
InChIInChI=1S/C31H44O10/c1-10-15(2)11-24(35)41-30-28(31(9)14-37-31)27-22(13-23(34)26(27)19(6)39-21(8)33)17(4)29(30)40-25(36)12-16(3)18(5)38-20(7)32/h12,15,18-19,22,26-30H,4,10-11,13-14H2,1-3,5-9H3
InChIKeyVRHVTVGJPOIIAJ-UHFFFAOYSA-N
MW576.68 g/mol
LogP3.89
Rot. Bonds11

About [1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate

[1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate (PubChem CID 162929867) has the molecular formula C31H44O10 and a molecular weight of 576.68 g/mol. Its IUPAC name is [1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate.

Molecular Properties

Compound Name[1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate
PubChem CID162929867
Molecular FormulaC31H44O10
Molecular Weight576.68 g/mol
Exact Mass576.29
IUPAC Name[1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate
SMILESC=C1C2CC(=O)C(C(C)OC(C)=O)C2C(C2(C)CO2)C(OC(=O)CC(C)CC)C1OC(=O)C=C(C)C(C)OC(C)=O
InChIInChI=1S/C31H44O10/c1-10-15(2)11-24(35)41-30-28(31(9)14-37-31)27-22(13-23(34)26(27)19(6)39-21(8)33)17(4)29(30)40-25(36)12-16(3)18(5)38-20(7)32/h12,15,18-19,22,26-30H,4,10-11,13-14H2,1-3,5-9H3
InChIKeyVRHVTVGJPOIIAJ-UHFFFAOYSA-N
XLogP3.89
TPSA134.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate?
The IUPAC name of [1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate (CID 162929867) is [1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate.
What is the SMILES notation for [1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate?
The canonical SMILES for [1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate is C=C1C2CC(=O)C(C(C)OC(C)=O)C2C(C2(C)CO2)C(OC(=O)CC(C)CC)C1OC(=O)C=C(C)C(C)OC(C)=O.
What is the InChIKey of [1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate?
The InChIKey is VRHVTVGJPOIIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O10/c1-10-15(2)11-24(35)41-30-28(31(9)14-37-31)27-22(13-23(34)26(27)19(6)39-21(8)33)17(4)29(30)40-25(36)12-16(3)18(5)38-20(7)32/h12,15,18-19,22,26-30H,4,10-11,13-14H2,1-3,5-9H3.
What are the key properties of [1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate?
[1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate has a molecular weight of 576.68 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate is sourced from PubChem (CID 162929867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).