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

C26H34O10 — CID 162852215

IUPACmethyl 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
SMILESC=C1CCC=C(C(=O)OC)C(OC(=O)C(=CC)CO)C(OC(=O)C(C)CC)C2C(=C)C(=O)OC2C1O
InChIInChI=1S/C26H34O10/c1-7-13(3)23(29)36-22-18-15(5)24(30)35-21(18)19(28)14(4)10-9-11-17(26(32)33-6)20(22)34-25(31)16(8-2)12-27/h8,11,13,18-22,27-28H,4-5,7,9-10,12H2,1-3,6H3
InChIKeyIVQFRPZHDFKKNP-UHFFFAOYSA-N
MW506.55 g/mol
LogP1.70
Rot. Bonds7

About 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

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 (PubChem CID 162852215) has the molecular formula C26H34O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID162852215
Molecular FormulaC26H34O10
Molecular Weight506.55 g/mol
Exact Mass506.22
IUPAC Namemethyl 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
SMILESC=C1CCC=C(C(=O)OC)C(OC(=O)C(=CC)CO)C(OC(=O)C(C)CC)C2C(=C)C(=O)OC2C1O
InChIInChI=1S/C26H34O10/c1-7-13(3)23(29)36-22-18-15(5)24(30)35-21(18)19(28)14(4)10-9-11-17(26(32)33-6)20(22)34-25(31)16(8-2)12-27/h8,11,13,18-22,27-28H,4-5,7,9-10,12H2,1-3,6H3
InChIKeyIVQFRPZHDFKKNP-UHFFFAOYSA-N
XLogP1.70
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 51.70
H-Bond Donors ≤ 52
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'}

Analyze 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 with MolForge

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Related Compounds

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 (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
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 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 (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 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 163036733
[(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 10476333
[(3aS,4R,5S,6E,10E,11aR)-6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 162869371
[(3aR,4R,5S,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2-methylbutanoate
CID 124928805
[(3aS,4S,5R,6E,10Z,11aR)-6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 162869377
[(3aR,4R,5S,10Z,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2-methylbutanoate
CID 129448424
[(3aS,4S,5S,6E,10E,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2-methylbutanoate
CID 163048593

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCC=C(C(=O)OC)C(OC(=O)C(=CC)CO)C(OC(=O)C(C)CC)C2C(=C)C(=O)OC2C1O.
What is the InChIKey of 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?
The InChIKey is IVQFRPZHDFKKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O10/c1-7-13(3)23(29)36-22-18-15(5)24(30)35-21(18)19(28)14(4)10-9-11-17(26(32)33-6)20(22)34-25(31)16(8-2)12-27/h8,11,13,18-22,27-28H,4-5,7,9-10,12H2,1-3,6H3.
What are the key properties of 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?
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 has a molecular weight of 506.55 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162852215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).