[(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate

C28H28O6 — CID 67832531

IUPAC[(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate
SMILESCOC(=O)CCCc1ccc(OC(=O)c2ccc3ccccc3c2)c2c1O[C@@H]1CCC(CO)[C@H]21
InChIInChI=1S/C28H28O6/c1-32-24(30)8-4-7-18-11-13-23(26-25-21(16-29)12-14-22(25)33-27(18)26)34-28(31)20-10-9-17-5-2-3-6-19(17)15-20/h2-3,5-6,9-11,13,15,21-22,25,29H,4,7-8,12,14,16H2,1H3/t21?,22-,25+/m1/s1
InChIKeyQGTQUNNPJBMQNV-YZZQRFRASA-N
MW460.53 g/mol
LogP4.80
Rot. Bonds7

About [(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate

[(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate (PubChem CID 67832531) has the molecular formula C28H28O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is [(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate
PubChem CID67832531
Molecular FormulaC28H28O6
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name[(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate
SMILESCOC(=O)CCCc1ccc(OC(=O)c2ccc3ccccc3c2)c2c1O[C@@H]1CCC(CO)[C@H]21
InChIInChI=1S/C28H28O6/c1-32-24(30)8-4-7-18-11-13-23(26-25-21(16-29)12-14-22(25)33-27(18)26)34-28(31)20-10-9-17-5-2-3-6-19(17)15-20/h2-3,5-6,9-11,13,15,21-22,25,29H,4,7-8,12,14,16H2,1H3/t21?,22-,25+/m1/s1
InChIKeyQGTQUNNPJBMQNV-YZZQRFRASA-N
XLogP4.80
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate?
The IUPAC name of [(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate (CID 67832531) is [(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate?
The canonical SMILES for [(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate is COC(=O)CCCc1ccc(OC(=O)c2ccc3ccccc3c2)c2c1O[C@@H]1CCC(CO)[C@H]21.
What is the InChIKey of [(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate?
The InChIKey is QGTQUNNPJBMQNV-YZZQRFRASA-N. The full InChI is InChI=1S/C28H28O6/c1-32-24(30)8-4-7-18-11-13-23(26-25-21(16-29)12-14-22(25)33-27(18)26)34-28(31)20-10-9-17-5-2-3-6-19(17)15-20/h2-3,5-6,9-11,13,15,21-22,25,29H,4,7-8,12,14,16H2,1H3/t21?,22-,25+/m1/s1.
What are the key properties of [(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate?
[(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 67832531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).