(6S)-6-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione

C32H28O6 — CID 125123083

About (6S)-6-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione

(6S)-6-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione (PubChem CID 125123083) has the molecular formula C32H28O6 and a molecular weight of 508.57 g/mol. Its IUPAC name is (6S)-6-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione.

Molecular Properties

• Compound Name: (6S)-6-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione
• PubChem CID: 125123083
• Molecular Formula: C32H28O6
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.19
• IUPAC Name: (6S)-6-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione
• SMILES: Cc1cc2oc(=O)c3c(c2c2c1[C@H](c1ccccc1OCCc1ccc4c(c1)CCO4)CC(=O)O2)CCC3
• InChI: InChI=1S/C32H28O6/c1-18-15-27-30(22-6-4-7-23(22)32(34)37-27)31-29(18)24(17-28(33)38-31)21-5-2-3-8-26(21)36-13-11-19-9-10-25-20(16-19)12-14-35-25/h2-3,5,8-10,15-16,24H,4,6-7,11-14,17H2,1H3/t24-/m0/s1
• InChIKey: VBOQGTKPCRFTLH-DEOSSOPVSA-N
• XLogP: 5.59
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione?

The IUPAC name of (6S)-6-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione (CID 125123083) is (6S)-6-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione.

What is the SMILES notation for (6S)-6-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione?

The canonical SMILES for (6S)-6-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione is Cc1cc2oc(=O)c3c(c2c2c1[C@H](c1ccccc1OCCc1ccc4c(c1)CCO4)CC(=O)O2)CCC3.

What is the InChIKey of (6S)-6-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione?

The InChIKey is VBOQGTKPCRFTLH-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H28O6/c1-18-15-27-30(22-6-4-7-23(22)32(34)37-27)31-29(18)24(17-28(33)38-31)21-5-2-3-8-26(21)36-13-11-19-9-10-25-20(16-19)12-14-35-25/h2-3,5,8-10,15-16,24H,4,6-7,11-14,17H2,1H3/t24-/m0/s1.

What are the key properties of (6S)-6-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione?

(6S)-6-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione has a molecular weight of 508.57 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione is sourced from PubChem (CID 125123083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).