[10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate

C22H28O9 — CID 162973888

IUPAC[10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
SMILESC=C1CC(OC(=O)C(=C)C(O)CO)C2C(=C)C(=O)OC2C=C(COC(C)=O)CCC1O
InChIInChI=1S/C22H28O9/c1-11-7-18(30-21(27)12(2)17(26)9-23)20-13(3)22(28)31-19(20)8-15(5-6-16(11)25)10-29-14(4)24/h8,16-20,23,25-26H,1-3,5-7,9-10H2,4H3
InChIKeyXTKAUQABQDSSRP-UHFFFAOYSA-N
MW436.46 g/mol
LogP0.50
Rot. Bonds6

About [10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate

[10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate (PubChem CID 162973888) has the molecular formula C22H28O9 and a molecular weight of 436.46 g/mol. Its IUPAC name is [10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name[10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
PubChem CID162973888
Molecular FormulaC22H28O9
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name[10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
SMILESC=C1CC(OC(=O)C(=C)C(O)CO)C2C(=C)C(=O)OC2C=C(COC(C)=O)CCC1O
InChIInChI=1S/C22H28O9/c1-11-7-18(30-21(27)12(2)17(26)9-23)20-13(3)22(28)31-19(20)8-15(5-6-16(11)25)10-29-14(4)24/h8,16-20,23,25-26H,1-3,5-7,9-10H2,4H3
InChIKeyXTKAUQABQDSSRP-UHFFFAOYSA-N
XLogP0.50
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 [10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-acetyloxy-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl)methyl acetate
CID 163041127
[(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate
CID 102064999
[(3aR,4S,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
CID 6475844
[(3aR,4S,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 4-acetyloxy-3-hydroxy-2-methylidenebutanoate
CID 6475845
[7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 4-acetyloxy-3-hydroxy-2-methylidenebutanoate
CID 75072073
(4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
CID 73074582
[(3aR,4R,6E,10Z,11aR)-10-(acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 102008604
(10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 3,4-dihydroxy-2-methylidenebutanoate
CID 85387224
[(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate
CID 176525601
[(3aS,4S,6E,10Z,11aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 162949969
[(6Z,10Z)-10-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate
CID 22524725
[(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 177391174

Frequently Asked Questions

What is the IUPAC name of [10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate?
The IUPAC name of [10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate (CID 162973888) is [10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate.
What is the SMILES notation for [10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate?
The canonical SMILES for [10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate is C=C1CC(OC(=O)C(=C)C(O)CO)C2C(=C)C(=O)OC2C=C(COC(C)=O)CCC1O.
What is the InChIKey of [10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate?
The InChIKey is XTKAUQABQDSSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O9/c1-11-7-18(30-21(27)12(2)17(26)9-23)20-13(3)22(28)31-19(20)8-15(5-6-16(11)25)10-29-14(4)24/h8,16-20,23,25-26H,1-3,5-7,9-10H2,4H3.
What are the key properties of [10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate?
[10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate has a molecular weight of 436.46 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate is sourced from PubChem (CID 162973888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).