(8-hydroxy-3,5-dimethyl-4-methylidene-2-oxo-3a,4a,6,7,8,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-5-yl) 2-(hydroxymethyl)prop-2-enoate

C19H26O6 — CID 162955553

IUPAC(8-hydroxy-3,5-dimethyl-4-methylidene-2-oxo-3a,4a,6,7,8,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-5-yl) 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OC1(C)CCC(O)C2CC3OC(=O)C(C)C3C(=C)C21
InChIInChI=1S/C19H26O6/c1-9(8-20)17(22)25-19(4)6-5-13(21)12-7-14-15(10(2)16(12)19)11(3)18(23)24-14/h11-16,20-21H,1-2,5-8H2,3-4H3
InChIKeyABAXGHGZDPNOET-UHFFFAOYSA-N
MW350.41 g/mol
LogP1.36
Rot. Bonds3

About (8-hydroxy-3,5-dimethyl-4-methylidene-2-oxo-3a,4a,6,7,8,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-5-yl) 2-(hydroxymethyl)prop-2-enoate

(8-hydroxy-3,5-dimethyl-4-methylidene-2-oxo-3a,4a,6,7,8,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-5-yl) 2-(hydroxymethyl)prop-2-enoate (PubChem CID 162955553) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is (8-hydroxy-3,5-dimethyl-4-methylidene-2-oxo-3a,4a,6,7,8,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-5-yl) 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name(8-hydroxy-3,5-dimethyl-4-methylidene-2-oxo-3a,4a,6,7,8,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-5-yl) 2-(hydroxymethyl)prop-2-enoate
PubChem CID162955553
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name(8-hydroxy-3,5-dimethyl-4-methylidene-2-oxo-3a,4a,6,7,8,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-5-yl) 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OC1(C)CCC(O)C2CC3OC(=O)C(C)C3C(=C)C21
InChIInChI=1S/C19H26O6/c1-9(8-20)17(22)25-19(4)6-5-13(21)12-7-14-15(10(2)16(12)19)11(3)18(23)24-14/h11-16,20-21H,1-2,5-8H2,3-4H3
InChIKeyABAXGHGZDPNOET-UHFFFAOYSA-N
XLogP1.36
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 51.36
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 (8-hydroxy-3,5-dimethyl-4-methylidene-2-oxo-3a,4a,6,7,8,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-5-yl) 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of (8-hydroxy-3,5-dimethyl-4-methylidene-2-oxo-3a,4a,6,7,8,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-5-yl) 2-(hydroxymethyl)prop-2-enoate (CID 162955553) is (8-hydroxy-3,5-dimethyl-4-methylidene-2-oxo-3a,4a,6,7,8,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-5-yl) 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for (8-hydroxy-3,5-dimethyl-4-methylidene-2-oxo-3a,4a,6,7,8,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-5-yl) 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for (8-hydroxy-3,5-dimethyl-4-methylidene-2-oxo-3a,4a,6,7,8,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-5-yl) 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OC1(C)CCC(O)C2CC3OC(=O)C(C)C3C(=C)C21.
What is the InChIKey of (8-hydroxy-3,5-dimethyl-4-methylidene-2-oxo-3a,4a,6,7,8,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-5-yl) 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is ABAXGHGZDPNOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-9(8-20)17(22)25-19(4)6-5-13(21)12-7-14-15(10(2)16(12)19)11(3)18(23)24-14/h11-16,20-21H,1-2,5-8H2,3-4H3.
What are the key properties of (8-hydroxy-3,5-dimethyl-4-methylidene-2-oxo-3a,4a,6,7,8,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-5-yl) 2-(hydroxymethyl)prop-2-enoate?
(8-hydroxy-3,5-dimethyl-4-methylidene-2-oxo-3a,4a,6,7,8,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-5-yl) 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 350.41 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-hydroxy-3,5-dimethyl-4-methylidene-2-oxo-3a,4a,6,7,8,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-5-yl) 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 162955553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).