[5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate

C24H32O8 — CID 162866828

IUPAC[5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate
SMILESC=C1C(=O)OC2C1C(OC(=O)C(C)C)CC1(C)C(OC(=O)C(=CC)CO)CCC3(CO3)C21
InChIInChI=1S/C24H32O8/c1-6-14(10-25)22(28)31-16-7-8-24(11-29-24)19-18-17(13(4)21(27)32-18)15(9-23(16,19)5)30-20(26)12(2)3/h6,12,15-19,25H,4,7-11H2,1-3,5H3
InChIKeyZWXSBUDXCXVESV-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.09
Rot. Bonds5

About [5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate

[5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate (PubChem CID 162866828) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is [5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate.

Molecular Properties

Compound Name[5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate
PubChem CID162866828
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name[5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate
SMILESC=C1C(=O)OC2C1C(OC(=O)C(C)C)CC1(C)C(OC(=O)C(=CC)CO)CCC3(CO3)C21
InChIInChI=1S/C24H32O8/c1-6-14(10-25)22(28)31-16-7-8-24(11-29-24)19-18-17(13(4)21(27)32-18)15(9-23(16,19)5)30-20(26)12(2)3/h6,12,15-19,25H,4,7-11H2,1-3,5H3
InChIKeyZWXSBUDXCXVESV-UHFFFAOYSA-N
XLogP2.09
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate with MolForge

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Related Compounds

(4-hydroxy-5a-methyl-3-methylidene-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl) 2-methylprop-2-enoate
CID 163030161
[(3aR,4R,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 162925962
(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 2-(hydroxymethyl)but-2-enoate
CID 162890380
[(3aR,4S,6S,7R,7aR)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 162849323
[(3aR,4S,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (2R)-3-hydroxy-2-methylpropanoate
CID 38348805
[6-ethenyl-6-methyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 3-hydroxy-2-methylpropanoate
CID 14037319
[(3aR,4S,5aR,6R,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 101398961
[(3aR,4R,6S,6aS,9aR,9bR)-6-(hydroxymethyl)-9-methyl-3-methylidene-2-oxo-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 162986141
[(3aR,4R,6R,6aS,9aR,9bR)-6-(hydroxymethyl)-9-methyl-3-methylidene-2-oxo-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 162986140
(6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate
CID 163004737
[(3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14037314
[(10E)-10-(hydroxymethyl)-4-methyl-15-methylidene-14-oxo-5,8,13-trioxatetracyclo[10.3.0.04,6.07,9]pentadec-10-en-2-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 5477758

Frequently Asked Questions

What is the IUPAC name of [5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate?
The IUPAC name of [5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate (CID 162866828) is [5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate.
What is the SMILES notation for [5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate?
The canonical SMILES for [5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate is C=C1C(=O)OC2C1C(OC(=O)C(C)C)CC1(C)C(OC(=O)C(=CC)CO)CCC3(CO3)C21.
What is the InChIKey of [5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate?
The InChIKey is ZWXSBUDXCXVESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O8/c1-6-14(10-25)22(28)31-16-7-8-24(11-29-24)19-18-17(13(4)21(27)32-18)15(9-23(16,19)5)30-20(26)12(2)3/h6,12,15-19,25H,4,7-11H2,1-3,5H3.
What are the key properties of [5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate?
[5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate has a molecular weight of 448.51 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5a-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] 2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 162866828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).