3-(2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)propanoic acid;4-methyloct-1-en-6-yn-3-ol

C23H30O5 — CID 144555049

IUPAC3-(2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)propanoic acid;4-methyloct-1-en-6-yn-3-ol
SMILESC=CC(O)C(C)CC#CC.O=C(O)CCc1cccc2c1OC1CC(O)CC21
InChIInChI=1S/C14H16O4.C9H14O/c15-9-6-11-10-3-1-2-8(4-5-13(16)17)14(10)18-12(11)7-9;1-4-6-7-8(3)9(10)5-2/h1-3,9,11-12,15H,4-7H2,(H,16,17);5,8-10H,2,7H2,1,3H3
InChIKeyDYVTYBAGYMWLNH-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.29
Rot. Bonds6

About 3-(2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)propanoic acid;4-methyloct-1-en-6-yn-3-ol

3-(2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)propanoic acid;4-methyloct-1-en-6-yn-3-ol (PubChem CID 144555049) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-(2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)propanoic acid;4-methyloct-1-en-6-yn-3-ol.

Molecular Properties

Compound Name3-(2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)propanoic acid;4-methyloct-1-en-6-yn-3-ol
PubChem CID144555049
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name3-(2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)propanoic acid;4-methyloct-1-en-6-yn-3-ol
SMILESC=CC(O)C(C)CC#CC.O=C(O)CCc1cccc2c1OC1CC(O)CC21
InChIInChI=1S/C14H16O4.C9H14O/c15-9-6-11-10-3-1-2-8(4-5-13(16)17)14(10)18-12(11)7-9;1-4-6-7-8(3)9(10)5-2/h1-3,9,11-12,15H,4-7H2,(H,16,17);5,8-10H,2,7H2,1,3H3
InChIKeyDYVTYBAGYMWLNH-UHFFFAOYSA-N
XLogP3.29
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)propanoic acid;4-methyloct-1-en-6-yn-3-ol?
The IUPAC name of 3-(2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)propanoic acid;4-methyloct-1-en-6-yn-3-ol (CID 144555049) is 3-(2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)propanoic acid;4-methyloct-1-en-6-yn-3-ol.
What is the SMILES notation for 3-(2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)propanoic acid;4-methyloct-1-en-6-yn-3-ol?
The canonical SMILES for 3-(2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)propanoic acid;4-methyloct-1-en-6-yn-3-ol is C=CC(O)C(C)CC#CC.O=C(O)CCc1cccc2c1OC1CC(O)CC21.
What is the InChIKey of 3-(2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)propanoic acid;4-methyloct-1-en-6-yn-3-ol?
The InChIKey is DYVTYBAGYMWLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4.C9H14O/c15-9-6-11-10-3-1-2-8(4-5-13(16)17)14(10)18-12(11)7-9;1-4-6-7-8(3)9(10)5-2/h1-3,9,11-12,15H,4-7H2,(H,16,17);5,8-10H,2,7H2,1,3H3.
What are the key properties of 3-(2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)propanoic acid;4-methyloct-1-en-6-yn-3-ol?
3-(2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)propanoic acid;4-methyloct-1-en-6-yn-3-ol has a molecular weight of 386.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)propanoic acid;4-methyloct-1-en-6-yn-3-ol is sourced from PubChem (CID 144555049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).