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

C19H24O4 — CID 129239060

IUPACmethyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
SMILESC/C=C/C1C(O)CC2Oc3c(CCCC(=O)OC)cccc3[C@H]21
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/h3-4,6-7,9,13,15-16,18,20H,5,8,10-11H2,1-2H3/b6-3+/t13?,15?,16?,18-/m1/s1
InChIKeyLCKQIOGHZSVBHF-VBXGLPJESA-N
MW316.40 g/mol
LogP2.98
Rot. Bonds5

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

methyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate (PubChem CID 129239060) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
PubChem CID129239060
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Namemethyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
SMILESC/C=C/C1C(O)CC2Oc3c(CCCC(=O)OC)cccc3[C@H]21
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/h3-4,6-7,9,13,15-16,18,20H,5,8,10-11H2,1-2H3/b6-3+/t13?,15?,16?,18-/m1/s1
InChIKeyLCKQIOGHZSVBHF-VBXGLPJESA-N
XLogP2.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
The IUPAC name of methyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate (CID 129239060) is methyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate.
What is the SMILES notation for methyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
The canonical SMILES for methyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate is C/C=C/C1C(O)CC2Oc3c(CCCC(=O)OC)cccc3[C@H]21.
What is the InChIKey of methyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
The InChIKey is LCKQIOGHZSVBHF-VBXGLPJESA-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/h3-4,6-7,9,13,15-16,18,20H,5,8,10-11H2,1-2H3/b6-3+/t13?,15?,16?,18-/m1/s1.
What are the key properties of methyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
methyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-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, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate is sourced from PubChem (CID 129239060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).