[(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

C19H26O6 — CID 23271906

IUPAC[(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21
InChIInChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h8,13,15-17,20-21H,1,3-7,9-10H2,2H3/b14-8-
InChIKeyRJHSXEZOOUJAQE-ZSOIEALJSA-N
MW350.41 g/mol
LogP1.67
Rot. Bonds4

About [(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

[(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (PubChem CID 23271906) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
PubChem CID23271906
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21
InChIInChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h8,13,15-17,20-21H,1,3-7,9-10H2,2H3/b14-8-
InChIKeyRJHSXEZOOUJAQE-ZSOIEALJSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (CID 23271906) is [(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21.
What is the InChIKey of [(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The InChIKey is RJHSXEZOOUJAQE-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h8,13,15-17,20-21H,1,3-7,9-10H2,2H3/b14-8-.
What are the key properties of [(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
[(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate 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 [(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 23271906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).