(3aR,8bR)-7-methyl-5-[2-(oxan-2-yloxy)ethoxymethyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran

C20H26O4 — CID 18601298

IUPAC(3aR,8bR)-7-methyl-5-[2-(oxan-2-yloxy)ethoxymethyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran
SMILESCc1cc(COCCOC2CCCCO2)c2c(c1)[C@H]1C=CC[C@H]1O2
InChIInChI=1S/C20H26O4/c1-14-11-15(13-21-9-10-23-19-7-2-3-8-22-19)20-17(12-14)16-5-4-6-18(16)24-20/h4-5,11-12,16,18-19H,2-3,6-10,13H2,1H3/t16-,18-,19?/m1/s1
InChIKeyDXQATANRZLNWMQ-SYUDBMKNSA-N
MW330.42 g/mol
LogP3.86
Rot. Bonds6

About (3aR,8bR)-7-methyl-5-[2-(oxan-2-yloxy)ethoxymethyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran

(3aR,8bR)-7-methyl-5-[2-(oxan-2-yloxy)ethoxymethyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran (PubChem CID 18601298) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (3aR,8bR)-7-methyl-5-[2-(oxan-2-yloxy)ethoxymethyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran.

Molecular Properties

Compound Name(3aR,8bR)-7-methyl-5-[2-(oxan-2-yloxy)ethoxymethyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran
PubChem CID18601298
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(3aR,8bR)-7-methyl-5-[2-(oxan-2-yloxy)ethoxymethyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran
SMILESCc1cc(COCCOC2CCCCO2)c2c(c1)[C@H]1C=CC[C@H]1O2
InChIInChI=1S/C20H26O4/c1-14-11-15(13-21-9-10-23-19-7-2-3-8-22-19)20-17(12-14)16-5-4-6-18(16)24-20/h4-5,11-12,16,18-19H,2-3,6-10,13H2,1H3/t16-,18-,19?/m1/s1
InChIKeyDXQATANRZLNWMQ-SYUDBMKNSA-N
XLogP3.86
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bR)-7-methyl-5-[2-(oxan-2-yloxy)ethoxymethyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran?
The IUPAC name of (3aR,8bR)-7-methyl-5-[2-(oxan-2-yloxy)ethoxymethyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran (CID 18601298) is (3aR,8bR)-7-methyl-5-[2-(oxan-2-yloxy)ethoxymethyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran.
What is the SMILES notation for (3aR,8bR)-7-methyl-5-[2-(oxan-2-yloxy)ethoxymethyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran?
The canonical SMILES for (3aR,8bR)-7-methyl-5-[2-(oxan-2-yloxy)ethoxymethyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran is Cc1cc(COCCOC2CCCCO2)c2c(c1)[C@H]1C=CC[C@H]1O2.
What is the InChIKey of (3aR,8bR)-7-methyl-5-[2-(oxan-2-yloxy)ethoxymethyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran?
The InChIKey is DXQATANRZLNWMQ-SYUDBMKNSA-N. The full InChI is InChI=1S/C20H26O4/c1-14-11-15(13-21-9-10-23-19-7-2-3-8-22-19)20-17(12-14)16-5-4-6-18(16)24-20/h4-5,11-12,16,18-19H,2-3,6-10,13H2,1H3/t16-,18-,19?/m1/s1.
What are the key properties of (3aR,8bR)-7-methyl-5-[2-(oxan-2-yloxy)ethoxymethyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran?
(3aR,8bR)-7-methyl-5-[2-(oxan-2-yloxy)ethoxymethyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran has a molecular weight of 330.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bR)-7-methyl-5-[2-(oxan-2-yloxy)ethoxymethyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran is sourced from PubChem (CID 18601298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).