[(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate

C24H30O10 — CID 177431708

IUPAC[(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)C(OC(C)=O)C[C@@H](OO)C(=C)CC(OC(=O)/C(C)=C/COC(C)=O)[C@@H]12
InChIInChI=1S/C24H30O10/c1-12(7-8-30-16(5)25)23(27)32-20-10-14(3)19(34-29)11-18(31-17(6)26)13(2)9-21-22(20)15(4)24(28)33-21/h7,9,18-22,29H,3-4,8,10-11H2,1-2,5-6H3/b12-7+,13-9-/t18?,19-,20?,21-,22-/m1/s1
InChIKeyKBHIGVSGLBVBLM-IFUFOJSHSA-N
MW478.49 g/mol
LogP2.59
Rot. Bonds6

About [(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate

[(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate (PubChem CID 177431708) has the molecular formula C24H30O10 and a molecular weight of 478.49 g/mol. Its IUPAC name is [(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate
PubChem CID177431708
Molecular FormulaC24H30O10
Molecular Weight478.49 g/mol
Exact Mass478.18
IUPAC Name[(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)C(OC(C)=O)C[C@@H](OO)C(=C)CC(OC(=O)/C(C)=C/COC(C)=O)[C@@H]12
InChIInChI=1S/C24H30O10/c1-12(7-8-30-16(5)25)23(27)32-20-10-14(3)19(34-29)11-18(31-17(6)26)13(2)9-21-22(20)15(4)24(28)33-21/h7,9,18-22,29H,3-4,8,10-11H2,1-2,5-6H3/b12-7+,13-9-/t18?,19-,20?,21-,22-/m1/s1
InChIKeyKBHIGVSGLBVBLM-IFUFOJSHSA-N
XLogP2.59
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 52.59
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate 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

[(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate
CID 10250640
[(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate
CID 162902731
[(3aR,4S,6E,9S,11aR)-9-acetyloxy-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 129359185
[(3aR,4R,6Z,9S,10E,11aS)-9-acetyloxy-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 129393094
[(3aR,4R,6E,9R,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 131847725
[(4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 118701664
[(3aR,4R,6E,9S,10E,11aR)-9-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 171703349
(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 4-hydroxy-2-methylbut-2-enoate
CID 162900111
[(3aR,4R,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162907379
[(3aS,4R,7R,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162907375
(8-acetyloxy-6-methyl-3,9-dimethylidene-2-oxo-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-methylbut-2-enoate
CID 162851356
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 162930146

Frequently Asked Questions

What is the IUPAC name of [(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate?
The IUPAC name of [(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate (CID 177431708) is [(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate.
What is the SMILES notation for [(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate?
The canonical SMILES for [(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2/C=C(/C)C(OC(C)=O)C[C@@H](OO)C(=C)CC(OC(=O)/C(C)=C/COC(C)=O)[C@@H]12.
What is the InChIKey of [(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate?
The InChIKey is KBHIGVSGLBVBLM-IFUFOJSHSA-N. The full InChI is InChI=1S/C24H30O10/c1-12(7-8-30-16(5)25)23(27)32-20-10-14(3)19(34-29)11-18(31-17(6)26)13(2)9-21-22(20)15(4)24(28)33-21/h7,9,18-22,29H,3-4,8,10-11H2,1-2,5-6H3/b12-7+,13-9-/t18?,19-,20?,21-,22-/m1/s1.
What are the key properties of [(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate?
[(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate has a molecular weight of 478.49 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate is sourced from PubChem (CID 177431708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).