methyl 4-[(1S,2R,3aS,8bS)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

C17H22O5 — CID 10902852

IUPACmethyl 4-[(1S,2R,3aS,8bS)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
SMILESCOC(=O)CCCc1cccc2c1O[C@H]1C[C@@H](O)[C@H](CO)[C@@H]21
InChIInChI=1S/C17H22O5/c1-21-15(20)7-3-5-10-4-2-6-11-16-12(9-18)13(19)8-14(16)22-17(10)11/h2,4,6,12-14,16,18-19H,3,5,7-9H2,1H3/t12-,13+,14-,16+/m0/s1
InChIKeyZCFABHGBTREBDS-KNCOVGOOSA-N
MW306.36 g/mol
LogP1.40
Rot. Bonds5

About methyl 4-[(1S,2R,3aS,8bS)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

methyl 4-[(1S,2R,3aS,8bS)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate (PubChem CID 10902852) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 4-[(1S,2R,3aS,8bS)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2R,3aS,8bS)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
PubChem CID10902852
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namemethyl 4-[(1S,2R,3aS,8bS)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
SMILESCOC(=O)CCCc1cccc2c1O[C@H]1C[C@@H](O)[C@H](CO)[C@@H]21
InChIInChI=1S/C17H22O5/c1-21-15(20)7-3-5-10-4-2-6-11-16-12(9-18)13(19)8-14(16)22-17(10)11/h2,4,6,12-14,16,18-19H,3,5,7-9H2,1H3/t12-,13+,14-,16+/m0/s1
InChIKeyZCFABHGBTREBDS-KNCOVGOOSA-N
XLogP1.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1S,2R,3aS,8bS)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2R,3aS,8bS)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
The IUPAC name of methyl 4-[(1S,2R,3aS,8bS)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate (CID 10902852) is methyl 4-[(1S,2R,3aS,8bS)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate.
What is the SMILES notation for methyl 4-[(1S,2R,3aS,8bS)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
The canonical SMILES for methyl 4-[(1S,2R,3aS,8bS)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate is COC(=O)CCCc1cccc2c1O[C@H]1C[C@@H](O)[C@H](CO)[C@@H]21.
What is the InChIKey of methyl 4-[(1S,2R,3aS,8bS)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
The InChIKey is ZCFABHGBTREBDS-KNCOVGOOSA-N. The full InChI is InChI=1S/C17H22O5/c1-21-15(20)7-3-5-10-4-2-6-11-16-12(9-18)13(19)8-14(16)22-17(10)11/h2,4,6,12-14,16,18-19H,3,5,7-9H2,1H3/t12-,13+,14-,16+/m0/s1.
What are the key properties of methyl 4-[(1S,2R,3aS,8bS)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
methyl 4-[(1S,2R,3aS,8bS)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate has a molecular weight of 306.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2R,3aS,8bS)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate is sourced from PubChem (CID 10902852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).