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

C19H26O6 — CID 12039269

IUPAC[(3aS,5R,6E,10Z,11aR)-5-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\COC(=O)C(C)C)CC/C=C(\CO)[C@H](O)C[C@@H]12
InChIInChI=1S/C19H26O6/c1-11(2)18(22)24-10-13-5-4-6-14(9-20)16(21)8-15-12(3)19(23)25-17(15)7-13/h6-7,11,15-17,20-21H,3-5,8-10H2,1-2H3/b13-7-,14-6+/t15-,16+,17+/m0/s1
InChIKeyRVKFWBVDFTVESX-NZKDXQKASA-N
MW350.41 g/mol
LogP1.67
Rot. Bonds4

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

[(3aS,5R,6E,10Z,11aR)-5-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate (PubChem CID 12039269) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(3aS,5R,6E,10Z,11aR)-5-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(3aS,5R,6E,10Z,11aR)-5-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate
PubChem CID12039269
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(3aS,5R,6E,10Z,11aR)-5-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\COC(=O)C(C)C)CC/C=C(\CO)[C@H](O)C[C@@H]12
InChIInChI=1S/C19H26O6/c1-11(2)18(22)24-10-13-5-4-6-14(9-20)16(21)8-15-12(3)19(23)25-17(15)7-13/h6-7,11,15-17,20-21H,3-5,8-10H2,1-2H3/b13-7-,14-6+/t15-,16+,17+/m0/s1
InChIKeyRVKFWBVDFTVESX-NZKDXQKASA-N
XLogP1.67
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 51.67
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 [(3aS,5R,6E,10Z,11aR)-5-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6E,10Z,11aR)-5-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate?
The IUPAC name of [(3aS,5R,6E,10Z,11aR)-5-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate (CID 12039269) is [(3aS,5R,6E,10Z,11aR)-5-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(3aS,5R,6E,10Z,11aR)-5-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(3aS,5R,6E,10Z,11aR)-5-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate is C=C1C(=O)O[C@@H]2/C=C(\COC(=O)C(C)C)CC/C=C(\CO)[C@H](O)C[C@@H]12.
What is the InChIKey of [(3aS,5R,6E,10Z,11aR)-5-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate?
The InChIKey is RVKFWBVDFTVESX-NZKDXQKASA-N. The full InChI is InChI=1S/C19H26O6/c1-11(2)18(22)24-10-13-5-4-6-14(9-20)16(21)8-15-12(3)19(23)25-17(15)7-13/h6-7,11,15-17,20-21H,3-5,8-10H2,1-2H3/b13-7-,14-6+/t15-,16+,17+/m0/s1.
What are the key properties of [(3aS,5R,6E,10Z,11aR)-5-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate?
[(3aS,5R,6E,10Z,11aR)-5-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate has a molecular weight of 350.41 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6E,10Z,11aR)-5-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 12039269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).