[11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate

C26H34O12 — CID 162863444

IUPAC[11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate
SMILESC=C1C(=O)OC2C(OC(C)=O)C(COC(C)=O)=CC(O)CC(C)(O)CC(OC(=O)C(=CC)COC(C)=O)C12
InChIInChI=1S/C26H34O12/c1-7-17(11-34-14(3)27)25(32)37-20-10-26(6,33)9-19(30)8-18(12-35-15(4)28)22(36-16(5)29)23-21(20)13(2)24(31)38-23/h7-8,19-23,30,33H,2,9-12H2,1,3-6H3
InChIKeyKISHFMPOUNKQGS-UHFFFAOYSA-N
MW538.55 g/mol
LogP0.83
Rot. Bonds7

About [11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate

[11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate (PubChem CID 162863444) has the molecular formula C26H34O12 and a molecular weight of 538.55 g/mol. Its IUPAC name is [11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate.

Molecular Properties

Compound Name[11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate
PubChem CID162863444
Molecular FormulaC26H34O12
Molecular Weight538.55 g/mol
Exact Mass538.21
IUPAC Name[11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate
SMILESC=C1C(=O)OC2C(OC(C)=O)C(COC(C)=O)=CC(O)CC(C)(O)CC(OC(=O)C(=CC)COC(C)=O)C12
InChIInChI=1S/C26H34O12/c1-7-17(11-34-14(3)27)25(32)37-20-10-26(6,33)9-19(30)8-18(12-35-15(4)28)22(36-16(5)29)23-21(20)13(2)24(31)38-23/h7-8,19-23,30,33H,2,9-12H2,1,3-6H3
InChIKeyKISHFMPOUNKQGS-UHFFFAOYSA-N
XLogP0.83
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

[(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
CID 163033919
[(1R,4R,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
CID 162984523
[(1R,2R,4S,6R,8S,11S)-9-(acetyloxymethyl)-8-hydroxy-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 162968636
[(9Z)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(acetyloxymethyl)but-2-enoate
CID 177427754
2-(4-acetyloxy-6-ethenyl-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl)prop-2-enyl acetate
CID 162998829
(4,7-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-(acetyloxymethyl)but-2-enoate
CID 162972127
[(3aS,4R,6S,9E,11aR)-10-(acetyloxymethyl)-6-hydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162997204
(8-acetyloxy-6a-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate
CID 163048808
[(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
[(1S,2S,4R,6S,7R,9R,11S,12R)-6-hydroxy-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] (Z)-2-methylbut-2-enoate
CID 163081756
(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,5R,5aS,8aR,8bR)-5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate
CID 162965342

Frequently Asked Questions

What is the IUPAC name of [11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate?
The IUPAC name of [11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate (CID 162863444) is [11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate.
What is the SMILES notation for [11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate?
The canonical SMILES for [11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate is C=C1C(=O)OC2C(OC(C)=O)C(COC(C)=O)=CC(O)CC(C)(O)CC(OC(=O)C(=CC)COC(C)=O)C12.
What is the InChIKey of [11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate?
The InChIKey is KISHFMPOUNKQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O12/c1-7-17(11-34-14(3)27)25(32)37-20-10-26(6,33)9-19(30)8-18(12-35-15(4)28)22(36-16(5)29)23-21(20)13(2)24(31)38-23/h7-8,19-23,30,33H,2,9-12H2,1,3-6H3.
What are the key properties of [11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate?
[11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate has a molecular weight of 538.55 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate is sourced from PubChem (CID 162863444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).