[(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate

C19H24O5 — CID 102065182

IUPAC[(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)C(=O)[C@H](OC(=O)C(C)C)[C@@H]12
InChIInChI=1S/C19H24O5/c1-10(2)18(21)24-17-15-13(5)19(22)23-14(15)9-11(3)7-6-8-12(4)16(17)20/h8-10,14-15,17H,5-7H2,1-4H3/b11-9+,12-8-/t14-,15-,17+/m0/s1
InChIKeyGBKRLBCCEPHUKA-IRGWONCQSA-N
MW332.40 g/mol
LogP2.91
Rot. Bonds2

About [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate

[(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate (PubChem CID 102065182) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate
PubChem CID102065182
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name[(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)C(=O)[C@H](OC(=O)C(C)C)[C@@H]12
InChIInChI=1S/C19H24O5/c1-10(2)18(21)24-17-15-13(5)19(22)23-14(15)9-11(3)7-6-8-12(4)16(17)20/h8-10,14-15,17H,5-7H2,1-4H3/b11-9+,12-8-/t14-,15-,17+/m0/s1
InChIKeyGBKRLBCCEPHUKA-IRGWONCQSA-N
XLogP2.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate 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

Deoxyelephantopin
CID 6325056
Epitulipinolide
CID 5322173
[(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 11728160
Cembratetraene-16,2:19,6-diolide
CID 23815258
[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
CID 636489
Hiyodorilactone B
CID 11953932
Acetyl Neobritannilactone B
CID 11962128
3-Epinobilin
CID 131752037
3-Dehydronobilin
CID 131752038
Millefin
CID 5319830
Ovatodiolide
CID 38347030
Nobilin
CID 102597438

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
The IUPAC name of [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate (CID 102065182) is [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
The canonical SMILES for [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate is C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)C(=O)[C@H](OC(=O)C(C)C)[C@@H]12.
What is the InChIKey of [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
The InChIKey is GBKRLBCCEPHUKA-IRGWONCQSA-N. The full InChI is InChI=1S/C19H24O5/c1-10(2)18(21)24-17-15-13(5)19(22)23-14(15)9-11(3)7-6-8-12(4)16(17)20/h8-10,14-15,17H,5-7H2,1-4H3/b11-9+,12-8-/t14-,15-,17+/m0/s1.
What are the key properties of [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
[(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate has a molecular weight of 332.40 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate is sourced from PubChem (CID 102065182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).