[4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate

C32H38O4 — CID 102302192

IUPAC[4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate
SMILESCCCCCCC#Cc1ccc(C(=O)Oc2ccc(C(=O)O[C@@H]3CC4CC[C@@]3(C)C4(C)C)cc2)cc1
InChIInChI=1S/C32H38O4/c1-5-6-7-8-9-10-11-23-12-14-24(15-13-23)29(33)35-27-18-16-25(17-19-27)30(34)36-28-22-26-20-21-32(28,4)31(26,2)3/h12-19,26,28H,5-9,20-22H2,1-4H3/t26?,28-,32-/m1/s1
InChIKeyUTSBLQPXAZPEMI-BSSNDRIJSA-N
MW486.65 g/mol
LogP7.60
Rot. Bonds8

About [4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate

[4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate (PubChem CID 102302192) has the molecular formula C32H38O4 and a molecular weight of 486.65 g/mol. Its IUPAC name is [4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate.

Molecular Properties

Compound Name[4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate
PubChem CID102302192
Molecular FormulaC32H38O4
Molecular Weight486.65 g/mol
Exact Mass486.28
IUPAC Name[4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate
SMILESCCCCCCC#Cc1ccc(C(=O)Oc2ccc(C(=O)O[C@@H]3CC4CC[C@@]3(C)C4(C)C)cc2)cc1
InChIInChI=1S/C32H38O4/c1-5-6-7-8-9-10-11-23-12-14-24(15-13-23)29(33)35-27-18-16-25(17-19-27)30(34)36-28-22-26-20-21-32(28,4)31(26,2)3/h12-19,26,28H,5-9,20-22H2,1-4H3/t26?,28-,32-/m1/s1
InChIKeyUTSBLQPXAZPEMI-BSSNDRIJSA-N
XLogP7.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate
CID 162999671
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate
CID 101341870
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate
CID 163144860
tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate
CID 101061164
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate
CID 67827261
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid
CID 102019415
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate
CID 13140543
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate?
The IUPAC name of [4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate (CID 102302192) is [4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate.
What is the SMILES notation for [4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate?
The canonical SMILES for [4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate is CCCCCCC#Cc1ccc(C(=O)Oc2ccc(C(=O)O[C@@H]3CC4CC[C@@]3(C)C4(C)C)cc2)cc1.
What is the InChIKey of [4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate?
The InChIKey is UTSBLQPXAZPEMI-BSSNDRIJSA-N. The full InChI is InChI=1S/C32H38O4/c1-5-6-7-8-9-10-11-23-12-14-24(15-13-23)29(33)35-27-18-16-25(17-19-27)30(34)36-28-22-26-20-21-32(28,4)31(26,2)3/h12-19,26,28H,5-9,20-22H2,1-4H3/t26?,28-,32-/m1/s1.
What are the key properties of [4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate?
[4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate has a molecular weight of 486.65 g/mol, XLogP of 7.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate is sourced from PubChem (CID 102302192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).