[6-(hydroxymethyl)-5-(5-hydroxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbut-2-enoate

C20H28O6 — CID 3827616

IUPAC[6-(hydroxymethyl)-5-(5-hydroxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbut-2-enoate
SMILESC=C1C(=O)OC2CC(CO)=C(C(C)CCCO)C(OC(=O)C(C)=CC)C12
InChIInChI=1S/C20H28O6/c1-5-11(2)19(23)26-18-16(12(3)7-6-8-21)14(10-22)9-15-17(18)13(4)20(24)25-15/h5,12,15,17-18,21-22H,4,6-10H2,1-3H3
InChIKeyFCDRLRIIZKINNV-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.06
Rot. Bonds7

About [6-(hydroxymethyl)-5-(5-hydroxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbut-2-enoate

[6-(hydroxymethyl)-5-(5-hydroxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbut-2-enoate (PubChem CID 3827616) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [6-(hydroxymethyl)-5-(5-hydroxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-5-(5-hydroxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbut-2-enoate
PubChem CID3827616
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[6-(hydroxymethyl)-5-(5-hydroxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbut-2-enoate
SMILESC=C1C(=O)OC2CC(CO)=C(C(C)CCCO)C(OC(=O)C(C)=CC)C12
InChIInChI=1S/C20H28O6/c1-5-11(2)19(23)26-18-16(12(3)7-6-8-21)14(10-22)9-15-17(18)13(4)20(24)25-15/h5,12,15,17-18,21-22H,4,6-10H2,1-3H3
InChIKeyFCDRLRIIZKINNV-UHFFFAOYSA-N
XLogP2.06
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.06
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 [6-(hydroxymethyl)-5-(5-hydroxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbut-2-enoate?
The IUPAC name of [6-(hydroxymethyl)-5-(5-hydroxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbut-2-enoate (CID 3827616) is [6-(hydroxymethyl)-5-(5-hydroxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [6-(hydroxymethyl)-5-(5-hydroxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbut-2-enoate?
The canonical SMILES for [6-(hydroxymethyl)-5-(5-hydroxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbut-2-enoate is C=C1C(=O)OC2CC(CO)=C(C(C)CCCO)C(OC(=O)C(C)=CC)C12.
What is the InChIKey of [6-(hydroxymethyl)-5-(5-hydroxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbut-2-enoate?
The InChIKey is FCDRLRIIZKINNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6/c1-5-11(2)19(23)26-18-16(12(3)7-6-8-21)14(10-22)9-15-17(18)13(4)20(24)25-15/h5,12,15,17-18,21-22H,4,6-10H2,1-3H3.
What are the key properties of [6-(hydroxymethyl)-5-(5-hydroxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbut-2-enoate?
[6-(hydroxymethyl)-5-(5-hydroxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbut-2-enoate has a molecular weight of 364.44 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-5-(5-hydroxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 3827616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).