(9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate

C21H26O9 — CID 163066555

IUPAC(9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate
SMILESC=C1C(=O)OC2CC(C)C3OC3C(=O)C(C)(O)C(OC(C)=O)C(OC(=O)C=CC)C12
InChIInChI=1S/C21H26O9/c1-6-7-13(23)29-16-14-10(3)20(25)28-12(14)8-9(2)15-17(30-15)18(24)21(5,26)19(16)27-11(4)22/h6-7,9,12,14-17,19,26H,3,8H2,1-2,4-5H3
InChIKeyWNDZOMQRKSAZFN-UHFFFAOYSA-N
MW422.43 g/mol
LogP0.63
Rot. Bonds3

About (9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate

(9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate (PubChem CID 163066555) has the molecular formula C21H26O9 and a molecular weight of 422.43 g/mol. Its IUPAC name is (9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate.

Molecular Properties

Compound Name(9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate
PubChem CID163066555
Molecular FormulaC21H26O9
Molecular Weight422.43 g/mol
Exact Mass422.16
IUPAC Name(9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate
SMILESC=C1C(=O)OC2CC(C)C3OC3C(=O)C(C)(O)C(OC(C)=O)C(OC(=O)C=CC)C12
InChIInChI=1S/C21H26O9/c1-6-7-13(23)29-16-14-10(3)20(25)28-12(14)8-9(2)15-17(30-15)18(24)21(5,26)19(16)27-11(4)22/h6-7,9,12,14-17,19,26H,3,8H2,1-2,4-5H3
InChIKeyWNDZOMQRKSAZFN-UHFFFAOYSA-N
XLogP0.63
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3R,4S,6S,8R,9R,10S,11R)-9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate
CID 162886752
[(1R,3R,4S,6S,8S,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-9-(2-methylprop-2-enoyloxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate
CID 10182259
[(1R,2S,3S,7R,9R,10S,11S,12R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatetracyclo[8.4.0.03,7.012,14]tetradecan-2-yl] acetate
CID 163003511
[(3aS,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
CID 162978099
[(3aS,5R,5aS,6S,8R,8aS,9R,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
CID 162918505
[(3aR,4S,5R,6R,8Z,10S,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
CID 162958033
[(3aS,4S,5R,6R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 162867190
[(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 171318746
(1R,2S,3S,7R,9R,10S)-2-hydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecane-5,14-dione
CID 16745538
[(3aS,5R,5aS,6R,8aR,9S,9aR)-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate
CID 54669754
[5-acetyloxy-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate
CID 163002993
(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

Frequently Asked Questions

What is the IUPAC name of (9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate?
The IUPAC name of (9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate (CID 163066555) is (9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate.
What is the SMILES notation for (9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate?
The canonical SMILES for (9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate is C=C1C(=O)OC2CC(C)C3OC3C(=O)C(C)(O)C(OC(C)=O)C(OC(=O)C=CC)C12.
What is the InChIKey of (9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate?
The InChIKey is WNDZOMQRKSAZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O9/c1-6-7-13(23)29-16-14-10(3)20(25)28-12(14)8-9(2)15-17(30-15)18(24)21(5,26)19(16)27-11(4)22/h6-7,9,12,14-17,19,26H,3,8H2,1-2,4-5H3.
What are the key properties of (9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate?
(9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate has a molecular weight of 422.43 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate is sourced from PubChem (CID 163066555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).