methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate

C26H34O10 — CID 162906445

IUPACmethyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@@H](OC(=O)[C@H](C)CC)/C(C(=O)OC)=C\CCC(=C)[C@@H]2O
InChIInChI=1S/C26H34O10/c1-8-12(2)22(28)33-19-16(24(30)32-7)11-9-10-13(3)18(27)20-17(14(4)23(29)34-20)21(19)35-25(31)26(6)15(5)36-26/h11-12,15,17-21,27H,3-4,8-10H2,1-2,5-7H3/b16-11+/t12-,15-,17+,18+,19+,20+,21+,26+/m1/s1
InChIKeyWEWVIDJHAMVOCV-DJHQUTJSSA-N
MW506.55 g/mol
LogP1.94
Rot. Bonds6

About methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate

methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate (PubChem CID 162906445) has the molecular formula C26H34O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
PubChem CID162906445
Molecular FormulaC26H34O10
Molecular Weight506.55 g/mol
Exact Mass506.22
IUPAC Namemethyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@@H](OC(=O)[C@H](C)CC)/C(C(=O)OC)=C\CCC(=C)[C@@H]2O
InChIInChI=1S/C26H34O10/c1-8-12(2)22(28)33-19-16(24(30)32-7)11-9-10-13(3)18(27)20-17(14(4)23(29)34-20)21(19)35-25(31)26(6)15(5)36-26/h11-12,15,17-21,27H,3-4,8-10H2,1-2,5-7H3/b16-11+/t12-,15-,17+,18+,19+,20+,21+,26+/m1/s1
InChIKeyWEWVIDJHAMVOCV-DJHQUTJSSA-N
XLogP1.94
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 51.94
H-Bond Donors ≤ 51
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 methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate with MolForge

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Related Compounds

methyl 5-(2,3-dimethyloxirane-2-carbonyl)oxy-11-hydroxy-3,10-dimethylidene-4-(2-methylpropanoyloxy)-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 163004815
methyl 11-hydroxy-5-[2-(hydroxymethyl)but-2-enoyloxy]-4-(2-methylbutanoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 162852215
methyl (3aS,4S,6E,11S,11aS)-11-hydroxy-5-[(Z)-2-(hydroxymethyl)but-2-enoyl]oxy-3,10-dimethylidene-4-(2-methylpropanoyloxy)-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 177398347
methyl 11-hydroxy-4-(2-methylbut-2-enoyloxy)-5-(2-methylbutoxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 162918282
methyl (1S,2S,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3R)-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 95400936
methyl (3aR,4R,5R,6E,10E,11aR)-5-acetyloxy-4-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 146014776
methyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 74155557
methyl (1S,2S,4R,7E,9S,10S,11R)-10-acetyloxy-9-[(2R,3R)-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 162980497
methyl (1S,2R,4S,5R,7E,9R,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-5-hydroxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 122178697
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
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
methyl 10-acetyloxy-11-(2,3-dimethyloxirane-2-carbonyl)oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate
CID 85041601

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate?
The IUPAC name of methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate (CID 162906445) is methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate.
What is the SMILES notation for methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate?
The canonical SMILES for methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate is C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@@H](OC(=O)[C@H](C)CC)/C(C(=O)OC)=C\CCC(=C)[C@@H]2O.
What is the InChIKey of methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate?
The InChIKey is WEWVIDJHAMVOCV-DJHQUTJSSA-N. The full InChI is InChI=1S/C26H34O10/c1-8-12(2)22(28)33-19-16(24(30)32-7)11-9-10-13(3)18(27)20-17(14(4)23(29)34-20)21(19)35-25(31)26(6)15(5)36-26/h11-12,15,17-21,27H,3-4,8-10H2,1-2,5-7H3/b16-11+/t12-,15-,17+,18+,19+,20+,21+,26+/m1/s1.
What are the key properties of methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate?
methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate has a molecular weight of 506.55 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate is sourced from PubChem (CID 162906445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).