methyl 5-acetyloxy-10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

C23H28O8 — CID 71440096

IUPACmethyl 5-acetyloxy-10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
SMILESC=C1C(=O)OC2C=C(C)CCC=C(C(=O)OC)C(OC(C)=O)C(OC(=O)C(C)=CC)C12
InChIInChI=1S/C23H28O8/c1-7-13(3)21(25)31-20-18-14(4)22(26)30-17(18)11-12(2)9-8-10-16(23(27)28-6)19(20)29-15(5)24/h7,10-11,17-20H,4,8-9H2,1-3,5-6H3
InChIKeyUHWAWGCDKJMSNN-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.73
Rot. Bonds4

About methyl 5-acetyloxy-10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

methyl 5-acetyloxy-10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate (PubChem CID 71440096) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is methyl 5-acetyloxy-10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
PubChem CID71440096
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Namemethyl 5-acetyloxy-10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
SMILESC=C1C(=O)OC2C=C(C)CCC=C(C(=O)OC)C(OC(C)=O)C(OC(=O)C(C)=CC)C12
InChIInChI=1S/C23H28O8/c1-7-13(3)21(25)31-20-18-14(4)22(26)30-17(18)11-12(2)9-8-10-16(23(27)28-6)19(20)29-15(5)24/h7,10-11,17-20H,4,8-9H2,1-3,5-6H3
InChIKeyUHWAWGCDKJMSNN-UHFFFAOYSA-N
XLogP2.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze methyl 5-acetyloxy-10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate with MolForge

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Related Compounds

2-Propenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester
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Scandenolide
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Neurolenin B
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Elephantopin
CID 442206
Pumilin
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(1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione
CID 24970924
2-Butenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester, (2E)-
CID 5281485
Bipinnatin M
CID 24204496
(3,8-Dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl) acetate
CID 95587
Hiyodorilactone A
CID 5281471
methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 44409570

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The IUPAC name of methyl 5-acetyloxy-10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate (CID 71440096) is methyl 5-acetyloxy-10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate.
What is the SMILES notation for methyl 5-acetyloxy-10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The canonical SMILES for methyl 5-acetyloxy-10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate is C=C1C(=O)OC2C=C(C)CCC=C(C(=O)OC)C(OC(C)=O)C(OC(=O)C(C)=CC)C12.
What is the InChIKey of methyl 5-acetyloxy-10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The InChIKey is UHWAWGCDKJMSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O8/c1-7-13(3)21(25)31-20-18-14(4)22(26)30-17(18)11-12(2)9-8-10-16(23(27)28-6)19(20)29-15(5)24/h7,10-11,17-20H,4,8-9H2,1-3,5-6H3.
What are the key properties of methyl 5-acetyloxy-10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
methyl 5-acetyloxy-10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate has a molecular weight of 432.47 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate is sourced from PubChem (CID 71440096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).