2-pentadec-8-enyl-2,3,4,5-tetrahydro-1-benzofuran-3a,5,7a-triol

C23H40O4 — CID 90903026

IUPAC2-pentadec-8-enyl-2,3,4,5-tetrahydro-1-benzofuran-3a,5,7a-triol
SMILESCCCCCCC=CCCCCCCCC1CC2(O)CC(O)C=CC2(O)O1
InChIInChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-19-22(25)18-20(24)16-17-23(22,26)27-21/h7-8,16-17,20-21,24-26H,2-6,9-15,18-19H2,1H3
InChIKeyIJRSKVZMCCBYIY-UHFFFAOYSA-N
MW380.57 g/mol
LogP4.77
Rot. Bonds13

About 2-pentadec-8-enyl-2,3,4,5-tetrahydro-1-benzofuran-3a,5,7a-triol

2-pentadec-8-enyl-2,3,4,5-tetrahydro-1-benzofuran-3a,5,7a-triol (PubChem CID 90903026) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 2-pentadec-8-enyl-2,3,4,5-tetrahydro-1-benzofuran-3a,5,7a-triol.

Molecular Properties

Compound Name2-pentadec-8-enyl-2,3,4,5-tetrahydro-1-benzofuran-3a,5,7a-triol
PubChem CID90903026
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name2-pentadec-8-enyl-2,3,4,5-tetrahydro-1-benzofuran-3a,5,7a-triol
SMILESCCCCCCC=CCCCCCCCC1CC2(O)CC(O)C=CC2(O)O1
InChIInChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-19-22(25)18-20(24)16-17-23(22,26)27-21/h7-8,16-17,20-21,24-26H,2-6,9-15,18-19H2,1H3
InChIKeyIJRSKVZMCCBYIY-UHFFFAOYSA-N
XLogP4.77
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentadec-8-enyl-2,3,4,5-tetrahydro-1-benzofuran-3a,5,7a-triol?
The IUPAC name of 2-pentadec-8-enyl-2,3,4,5-tetrahydro-1-benzofuran-3a,5,7a-triol (CID 90903026) is 2-pentadec-8-enyl-2,3,4,5-tetrahydro-1-benzofuran-3a,5,7a-triol.
What is the SMILES notation for 2-pentadec-8-enyl-2,3,4,5-tetrahydro-1-benzofuran-3a,5,7a-triol?
The canonical SMILES for 2-pentadec-8-enyl-2,3,4,5-tetrahydro-1-benzofuran-3a,5,7a-triol is CCCCCCC=CCCCCCCCC1CC2(O)CC(O)C=CC2(O)O1.
What is the InChIKey of 2-pentadec-8-enyl-2,3,4,5-tetrahydro-1-benzofuran-3a,5,7a-triol?
The InChIKey is IJRSKVZMCCBYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-19-22(25)18-20(24)16-17-23(22,26)27-21/h7-8,16-17,20-21,24-26H,2-6,9-15,18-19H2,1H3.
What are the key properties of 2-pentadec-8-enyl-2,3,4,5-tetrahydro-1-benzofuran-3a,5,7a-triol?
2-pentadec-8-enyl-2,3,4,5-tetrahydro-1-benzofuran-3a,5,7a-triol has a molecular weight of 380.57 g/mol, XLogP of 4.77, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadec-8-enyl-2,3,4,5-tetrahydro-1-benzofuran-3a,5,7a-triol is sourced from PubChem (CID 90903026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).