4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid

C22H28O8 — CID 163092783

IUPAC4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
SMILESC=C1C(=O)OC2C=C(C)CCC=C(C(=O)O)CC(OC(=O)C(C)(O)C(C)C(C)=O)C12
InChIInChI=1S/C22H28O8/c1-11-7-6-8-15(19(24)25)10-17(18-12(2)20(26)29-16(18)9-11)30-21(27)22(5,28)13(3)14(4)23/h8-9,13,16-18,28H,2,6-7,10H2,1,3-5H3,(H,24,25)
InChIKeyUXRDNWMNLSDJBR-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.11
Rot. Bonds5

About 4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid

4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid (PubChem CID 163092783) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is 4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
PubChem CID163092783
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
SMILESC=C1C(=O)OC2C=C(C)CCC=C(C(=O)O)CC(OC(=O)C(C)(O)C(C)C(C)=O)C12
InChIInChI=1S/C22H28O8/c1-11-7-6-8-15(19(24)25)10-17(18-12(2)20(26)29-16(18)9-11)30-21(27)22(5,28)13(3)14(4)23/h8-9,13,16-18,28H,2,6-7,10H2,1,3-5H3,(H,24,25)
InChIKeyUXRDNWMNLSDJBR-UHFFFAOYSA-N
XLogP2.11
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate
CID 162978480
[(3aR,4R,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate
CID 162978479
(6E,10Z)-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 90473376
(4R,6Z,10E,11aR)-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 23844086
(3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 162924583
(3aR,4R,6E,10E,11aR)-10-methyl-4-[(2S)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 163052015
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 163036237
[(6Z,10Z)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 6436774
[(3aR,4R,6E,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 99080359
[(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate
CID 177385151
[(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate
CID 163103472
methyl (3aR,4R,6E,10E,11aR)-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 162858165

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid?
The IUPAC name of 4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid (CID 163092783) is 4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid?
The canonical SMILES for 4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid is C=C1C(=O)OC2C=C(C)CCC=C(C(=O)O)CC(OC(=O)C(C)(O)C(C)C(C)=O)C12.
What is the InChIKey of 4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid?
The InChIKey is UXRDNWMNLSDJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O8/c1-11-7-6-8-15(19(24)25)10-17(18-12(2)20(26)29-16(18)9-11)30-21(27)22(5,28)13(3)14(4)23/h8-9,13,16-18,28H,2,6-7,10H2,1,3-5H3,(H,24,25).
What are the key properties of 4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid?
4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid has a molecular weight of 420.46 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid is sourced from PubChem (CID 163092783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).