[11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate

C22H30O8 — CID 162850020

IUPAC[11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC(C)(O)C23CC4C(CC(C)C12)OC(=O)C4(COC(C)=O)O3
InChIInChI=1S/C22H30O8/c1-6-11(2)18(24)28-16-9-20(5,26)22-8-14-15(7-12(3)17(16)22)29-19(25)21(14,30-22)10-27-13(4)23/h6,12,14-17,26H,7-10H2,1-5H3
InChIKeyZXNPAOQPILEQMK-UHFFFAOYSA-N
MW422.47 g/mol
LogP1.68
Rot. Bonds4

About [11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate

[11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate (PubChem CID 162850020) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is [11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate
PubChem CID162850020
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name[11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC(C)(O)C23CC4C(CC(C)C12)OC(=O)C4(COC(C)=O)O3
InChIInChI=1S/C22H30O8/c1-6-11(2)18(24)28-16-9-20(5,26)22-8-14-15(7-12(3)17(16)22)29-19(25)21(14,30-22)10-27-13(4)23/h6,12,14-17,26H,7-10H2,1-5H3
InChIKeyZXNPAOQPILEQMK-UHFFFAOYSA-N
XLogP1.68
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 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

(8,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylbut-2-enoate
CID 162860501
[(1S,3R,8R,9S,10R,11S,13R)-8-acetyloxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] (Z)-2-methylbut-2-enoate
CID 177415244
[(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 6442615
(14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate
CID 75220968
[(3S,3aR,4S,6S,6aS,9aS,9bS)-6-hydroxy-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 5281468
[(3S,3aR,4S,6R,7R,7aS)-3-acetyloxy-6-ethenyl-3,6-dimethyl-2-oxo-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 101297663
[(3S,3aR,4S,6S,6aS,9aS,9bS)-6-acetyloxy-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162923195
[(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
[(1S,3aR,5S,5aS,6S,8aS,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-6-yl] acetate
CID 163010670
[(3aS,5R,5aS,6S,8aS,9S,9aS)-6-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate
CID 163019058
(6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-9-propan-2-yloxy-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
CID 162968306
[(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate
CID 163033276

Frequently Asked Questions

What is the IUPAC name of [11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate?
The IUPAC name of [11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate (CID 162850020) is [11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate?
The canonical SMILES for [11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1CC(C)(O)C23CC4C(CC(C)C12)OC(=O)C4(COC(C)=O)O3.
What is the InChIKey of [11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate?
The InChIKey is ZXNPAOQPILEQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O8/c1-6-11(2)18(24)28-16-9-20(5,26)22-8-14-15(7-12(3)17(16)22)29-19(25)21(14,30-22)10-27-13(4)23/h6,12,14-17,26H,7-10H2,1-5H3.
What are the key properties of [11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate?
[11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate has a molecular weight of 422.47 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162850020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).