[(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate

C19H26O6 — CID 163024481

IUPAC[(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@]12O
InChIInChI=1S/C19H26O6/c1-10(2)17(21)25-15-12(4)8-6-7-11(3)9-14-19(23,16(15)20)13(5)18(22)24-14/h8-10,14-16,20,23H,5-7H2,1-4H3/b11-9+,12-8-/t14-,15-,16+,19+/m1/s1
InChIKeyFZIMMWCUIWUUCH-MDSMEWLWSA-N
MW350.41 g/mol
LogP1.81
Rot. Bonds2

About [(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate

[(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate (PubChem CID 163024481) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate
PubChem CID163024481
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@]12O
InChIInChI=1S/C19H26O6/c1-10(2)17(21)25-15-12(4)8-6-7-11(3)9-14-19(23,16(15)20)13(5)18(22)24-14/h8-10,14-16,20,23H,5-7H2,1-4H3/b11-9+,12-8-/t14-,15-,16+,19+/m1/s1
InChIKeyFZIMMWCUIWUUCH-MDSMEWLWSA-N
XLogP1.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate?
The IUPAC name of [(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate (CID 163024481) is [(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate.
What is the SMILES notation for [(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate?
The canonical SMILES for [(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@]12O.
What is the InChIKey of [(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate?
The InChIKey is FZIMMWCUIWUUCH-MDSMEWLWSA-N. The full InChI is InChI=1S/C19H26O6/c1-10(2)17(21)25-15-12(4)8-6-7-11(3)9-14-19(23,16(15)20)13(5)18(22)24-14/h8-10,14-16,20,23H,5-7H2,1-4H3/b11-9+,12-8-/t14-,15-,16+,19+/m1/s1.
What are the key properties of [(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate?
[(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate has a molecular weight of 350.41 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate is sourced from PubChem (CID 163024481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).