8-[3-[2-[[(3R,7S)-3-hydroxy-7-tricyclo[5.3.1.03,9]undecanyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one

C38H37NO6 — CID 89122805

IUPAC8-[3-[2-[[(3R,7S)-3-hydroxy-7-tricyclo[5.3.1.03,9]undecanyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCN[C@]45CCC[C@@]6(O)CC(CC6C4)C5)c3)c(-c3ccccc3)c12
InChIInChI=1S/C38H37NO6/c1-23-17-31(40)45-35-29(23)11-12-30-33(35)32(25-7-3-2-4-8-25)36(44-30)34(41)26-9-5-10-28(19-26)43-16-15-39-37-13-6-14-38(42)21-24(20-37)18-27(38)22-37/h2-5,7-12,17,19,24,27,39,42H,6,13-16,18,20-22H2,1H3/t24?,27?,37-,38+/m0/s1
InChIKeyMUOYKZQQUPHNIU-BSBGVXFOSA-N
MW603.72 g/mol
LogP7.19
Rot. Bonds8

About 8-[3-[2-[[(3R,7S)-3-hydroxy-7-tricyclo[5.3.1.03,9]undecanyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one

8-[3-[2-[[(3R,7S)-3-hydroxy-7-tricyclo[5.3.1.03,9]undecanyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (PubChem CID 89122805) has the molecular formula C38H37NO6 and a molecular weight of 603.72 g/mol. Its IUPAC name is 8-[3-[2-[[(3R,7S)-3-hydroxy-7-tricyclo[5.3.1.03,9]undecanyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name8-[3-[2-[[(3R,7S)-3-hydroxy-7-tricyclo[5.3.1.03,9]undecanyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
PubChem CID89122805
Molecular FormulaC38H37NO6
Molecular Weight603.72 g/mol
Exact Mass603.26
IUPAC Name8-[3-[2-[[(3R,7S)-3-hydroxy-7-tricyclo[5.3.1.03,9]undecanyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCN[C@]45CCC[C@@]6(O)CC(CC6C4)C5)c3)c(-c3ccccc3)c12
InChIInChI=1S/C38H37NO6/c1-23-17-31(40)45-35-29(23)11-12-30-33(35)32(25-7-3-2-4-8-25)36(44-30)34(41)26-9-5-10-28(19-26)43-16-15-39-37-13-6-14-38(42)21-24(20-37)18-27(38)22-37/h2-5,7-12,17,19,24,27,39,42H,6,13-16,18,20-22H2,1H3/t24?,27?,37-,38+/m0/s1
InChIKeyMUOYKZQQUPHNIU-BSBGVXFOSA-N
XLogP7.19
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 58008463
8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44600052
8-(3-decoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 58008457
8-(3-but-3-enoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44600205
4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one
CID 44600368
8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44599241
4-methyl-8-[3-[3-(4-methylpiperazin-1-yl)propoxy]benzoyl]-9-phenylfuro[2,3-h]chromen-2-one
CID 44600371
8-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44599086
4-methyl-8-(3-methylbenzoyl)-9-phenylfuro[2,3-h]chromen-2-one
CID 44554561
9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one
CID 58008437
8-benzoyl-9-(4-fluorophenyl)-4-methylfuro[2,3-h]chromen-2-one
CID 44599243
3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile
CID 44599406

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-[[(3R,7S)-3-hydroxy-7-tricyclo[5.3.1.03,9]undecanyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The IUPAC name of 8-[3-[2-[[(3R,7S)-3-hydroxy-7-tricyclo[5.3.1.03,9]undecanyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (CID 89122805) is 8-[3-[2-[[(3R,7S)-3-hydroxy-7-tricyclo[5.3.1.03,9]undecanyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.
What is the SMILES notation for 8-[3-[2-[[(3R,7S)-3-hydroxy-7-tricyclo[5.3.1.03,9]undecanyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The canonical SMILES for 8-[3-[2-[[(3R,7S)-3-hydroxy-7-tricyclo[5.3.1.03,9]undecanyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCN[C@]45CCC[C@@]6(O)CC(CC6C4)C5)c3)c(-c3ccccc3)c12.
What is the InChIKey of 8-[3-[2-[[(3R,7S)-3-hydroxy-7-tricyclo[5.3.1.03,9]undecanyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The InChIKey is MUOYKZQQUPHNIU-BSBGVXFOSA-N. The full InChI is InChI=1S/C38H37NO6/c1-23-17-31(40)45-35-29(23)11-12-30-33(35)32(25-7-3-2-4-8-25)36(44-30)34(41)26-9-5-10-28(19-26)43-16-15-39-37-13-6-14-38(42)21-24(20-37)18-27(38)22-37/h2-5,7-12,17,19,24,27,39,42H,6,13-16,18,20-22H2,1H3/t24?,27?,37-,38+/m0/s1.
What are the key properties of 8-[3-[2-[[(3R,7S)-3-hydroxy-7-tricyclo[5.3.1.03,9]undecanyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
8-[3-[2-[[(3R,7S)-3-hydroxy-7-tricyclo[5.3.1.03,9]undecanyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one has a molecular weight of 603.72 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-[[(3R,7S)-3-hydroxy-7-tricyclo[5.3.1.03,9]undecanyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 89122805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).