methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate

C19H24O4 — CID 118533906

IUPACmethyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate
SMILESC=CCC1C(O)CC2Oc3c(CCCC(=O)OC)cccc3C21
InChIInChI=1S/C19H24O4/c1-3-6-13-15(20)11-16-18(13)14-9-4-7-12(19(14)23-16)8-5-10-17(21)22-2/h3-4,7,9,13,15-16,18,20H,1,5-6,8,10-11H2,2H3
InChIKeyCABKOAQHLSAZSK-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.98
Rot. Bonds6

About methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate

methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate (PubChem CID 118533906) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate
PubChem CID118533906
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Namemethyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate
SMILESC=CCC1C(O)CC2Oc3c(CCCC(=O)OC)cccc3C21
InChIInChI=1S/C19H24O4/c1-3-6-13-15(20)11-16-18(13)14-9-4-7-12(19(14)23-16)8-5-10-17(21)22-2/h3-4,7,9,13,15-16,18,20H,1,5-6,8,10-11H2,2H3
InChIKeyCABKOAQHLSAZSK-UHFFFAOYSA-N
XLogP2.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate?
The IUPAC name of methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate (CID 118533906) is methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate.
What is the SMILES notation for methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate?
The canonical SMILES for methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate is C=CCC1C(O)CC2Oc3c(CCCC(=O)OC)cccc3C21.
What is the InChIKey of methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate?
The InChIKey is CABKOAQHLSAZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-3-6-13-15(20)11-16-18(13)14-9-4-7-12(19(14)23-16)8-5-10-17(21)22-2/h3-4,7,9,13,15-16,18,20H,1,5-6,8,10-11H2,2H3.
What are the key properties of methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate?
methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate has a molecular weight of 316.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate is sourced from PubChem (CID 118533906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).