[(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate

C19H26O5 — CID 163026555

IUPAC[(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12
InChIInChI=1S/C19H26O5/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/h8-10,14-17,20H,5-7H2,1-4H3/b11-9+,12-8+/t14-,15+,16-,17+/m1/s1
InChIKeyQKUUQBHLXIHOGB-QFGOVBILSA-N
MW334.41 g/mol
LogP2.70
Rot. Bonds2

About [(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate

[(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate (PubChem CID 163026555) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
PubChem CID163026555
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name[(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12
InChIInChI=1S/C19H26O5/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/h8-10,14-17,20H,5-7H2,1-4H3/b11-9+,12-8+/t14-,15+,16-,17+/m1/s1
InChIKeyQKUUQBHLXIHOGB-QFGOVBILSA-N
XLogP2.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
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,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(10E)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 5358757
[(3aS,4S,5R,6Z,10E,11aR)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162842897
methyl 5-hydroxy-10-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163027532
[(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162958475
[(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate
CID 6436290
[(3aR,4S,5S,6E,10E,11aS)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162995801
(5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate
CID 163009546
[6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 163048112
[(3aR,4R,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 14845409
[(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate
CID 162863404
(3aR,4R,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 162947614
[(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 163002824

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate?
The IUPAC name of [(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate (CID 163026555) is [(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate?
The canonical SMILES for [(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12.
What is the InChIKey of [(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate?
The InChIKey is QKUUQBHLXIHOGB-QFGOVBILSA-N. The full InChI is InChI=1S/C19H26O5/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/h8-10,14-17,20H,5-7H2,1-4H3/b11-9+,12-8+/t14-,15+,16-,17+/m1/s1.
What are the key properties of [(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate?
[(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate has a molecular weight of 334.41 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate is sourced from PubChem (CID 163026555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).