[12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate

C39H42O7 — CID 101465323

IUPAC[12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESO=C(CCCCCCCCCCCOC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)OC1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C39H42O7/c40-28-17-19-32-35(24-28)45-36-25-29(41)18-20-33(36)38(32)30-12-9-10-13-31(30)39(43)44-21-11-7-5-3-1-2-4-6-8-14-37(42)46-34-23-26-15-16-27(34)22-26/h9-10,12-13,15-20,24-27,34,40H,1-8,11,14,21-23H2/t26-,27+,34?/m1/s1
InChIKeyDLRUTTIIGNIXEC-LLTRGDNRSA-N
MW622.76 g/mol
LogP8.84
Rot. Bonds15

About [12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate

[12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate (PubChem CID 101465323) has the molecular formula C39H42O7 and a molecular weight of 622.76 g/mol. Its IUPAC name is [12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Name[12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
PubChem CID101465323
Molecular FormulaC39H42O7
Molecular Weight622.76 g/mol
Exact Mass622.29
IUPAC Name[12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESO=C(CCCCCCCCCCCOC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)OC1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C39H42O7/c40-28-17-19-32-35(24-28)45-36-25-29(41)18-20-33(36)38(32)30-12-9-10-13-31(30)39(43)44-21-11-7-5-3-1-2-4-6-8-14-37(42)46-34-23-26-15-16-27(34)22-26/h9-10,12-13,15-20,24-27,34,40H,1-8,11,14,21-23H2/t26-,27+,34?/m1/s1
InChIKeyDLRUTTIIGNIXEC-LLTRGDNRSA-N
XLogP8.84
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate with MolForge

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Related Compounds

[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 59392436
2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate
CID 162533133
octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 102072766
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102273976
(2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 158871908
octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
CID 174933699
ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 2907692
[6-amino-9-[4-[2-[3-(5-carboxypentoxycarbonyl)-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]phenyl]xanthen-3-ylidene]azanium
CID 101389091
2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid
CID 153297188
[(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate
CID 175108570
2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 101249851

Frequently Asked Questions

What is the IUPAC name of [12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of [12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate (CID 101465323) is [12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for [12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for [12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate is O=C(CCCCCCCCCCCOC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)OC1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of [12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The InChIKey is DLRUTTIIGNIXEC-LLTRGDNRSA-N. The full InChI is InChI=1S/C39H42O7/c40-28-17-19-32-35(24-28)45-36-25-29(41)18-20-33(36)38(32)30-12-9-10-13-31(30)39(43)44-21-11-7-5-3-1-2-4-6-8-14-37(42)46-34-23-26-15-16-27(34)22-26/h9-10,12-13,15-20,24-27,34,40H,1-8,11,14,21-23H2/t26-,27+,34?/m1/s1.
What are the key properties of [12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
[12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate has a molecular weight of 622.76 g/mol, XLogP of 8.84, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 101465323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).