methyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate

C21H30O7 — CID 101324825

IUPACmethyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](CO)CC/C=C(/C(=O)OC)C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12
InChIInChI=1S/C21H30O7/c1-5-12(2)19(23)27-17-10-15(21(25)26-4)8-6-7-14(11-22)9-16-18(17)13(3)20(24)28-16/h8,12,14,16-18,22H,3,5-7,9-11H2,1-2,4H3/b15-8+/t12-,14+,16-,17-,18+/m1/s1
InChIKeyPMLDPELCCCGCIU-GHRRMOLYSA-N
MW394.46 g/mol
LogP2.32
Rot. Bonds5

About methyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate

methyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate (PubChem CID 101324825) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is methyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate
PubChem CID101324825
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Namemethyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](CO)CC/C=C(/C(=O)OC)C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12
InChIInChI=1S/C21H30O7/c1-5-12(2)19(23)27-17-10-15(21(25)26-4)8-6-7-14(11-22)9-16-18(17)13(3)20(24)28-16/h8,12,14,16-18,22H,3,5-7,9-11H2,1-2,4H3/b15-8+/t12-,14+,16-,17-,18+/m1/s1
InChIKeyPMLDPELCCCGCIU-GHRRMOLYSA-N
XLogP2.32
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate with MolForge

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Related Compounds

methyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate
CID 162869643
(3aR,4R,6E,10E,11aR)-10-methyl-4-[(2S)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 163052015
[(1R,2S,6R,8R,11S)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] 2-methylpropanoate
CID 163049637
[(3aR,6E,10E,11aR)-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 177423913
[6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 162900821
[(1S,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (2S)-2-methylbutanoate
CID 162964877
[(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 162969101
methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 162924764
[(6E,10Z)-9-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 177418940
[(3aR,4R,6E,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 162947963
methyl (3aR,4R,6E,10E,11aR)-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 162858165
[(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate
CID 162911557

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate?
The IUPAC name of methyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate (CID 101324825) is methyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate.
What is the SMILES notation for methyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate?
The canonical SMILES for methyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate is C=C1C(=O)O[C@@H]2C[C@@H](CO)CC/C=C(/C(=O)OC)C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12.
What is the InChIKey of methyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate?
The InChIKey is PMLDPELCCCGCIU-GHRRMOLYSA-N. The full InChI is InChI=1S/C21H30O7/c1-5-12(2)19(23)27-17-10-15(21(25)26-4)8-6-7-14(11-22)9-16-18(17)13(3)20(24)28-16/h8,12,14,16-18,22H,3,5-7,9-11H2,1-2,4H3/b15-8+/t12-,14+,16-,17-,18+/m1/s1.
What are the key properties of methyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate?
methyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate has a molecular weight of 394.46 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate is sourced from PubChem (CID 101324825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).