[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate

C30H34O4 — CID 91269262

IUPAC[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate
SMILESC[C@]1(OC(=O)c2ccc(-c3ccc(C(=O)O[C@@]4(C)C[C@@H]5CC[C@H]4C5)cc3)cc2)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C30H34O4/c1-29(17-19-3-13-25(29)15-19)33-27(31)23-9-5-21(6-10-23)22-7-11-24(12-8-22)28(32)34-30(2)18-20-4-14-26(30)16-20/h5-12,19-20,25-26H,3-4,13-18H2,1-2H3/t19-,20-,25+,26+,29+,30+/m1/s1
InChIKeyVFUJOQSGRGVQCI-CJDASSMJSA-N
MW458.60 g/mol
LogP6.82
Rot. Bonds5

About [(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate

[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate (PubChem CID 91269262) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate.

Molecular Properties

Compound Name[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate
PubChem CID91269262
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate
SMILESC[C@]1(OC(=O)c2ccc(-c3ccc(C(=O)O[C@@]4(C)C[C@@H]5CC[C@H]4C5)cc3)cc2)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C30H34O4/c1-29(17-19-3-13-25(29)15-19)33-27(31)23-9-5-21(6-10-23)22-7-11-24(12-8-22)28(32)34-30(2)18-20-4-14-26(30)16-20/h5-12,19-20,25-26H,3-4,13-18H2,1-2H3/t19-,20-,25+,26+,29+,30+/m1/s1
InChIKeyVFUJOQSGRGVQCI-CJDASSMJSA-N
XLogP6.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate with MolForge

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Related Compounds

methyl (2-methyl-2-bicyclo[2.2.1]heptanyl) carbonate
CID 134309639
1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate
CID 20700762
[(2R)-2-methyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 134285849
[(1R,2S,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4,4-bis(4-hydroxyphenyl)pentanoate
CID 59898949
2-methyl-2-phenoxybicyclo[2.2.1]heptane
CID 71174803
2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone
CID 59910170
methyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate
CID 71018815
(1S,4R)-2-methylbicyclo[2.2.1]heptan-2-ol
CID 134981260
(3-methyl-1-adamantyl) 4-methylbenzoate
CID 59440669
(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
CID 71196222
bis(tert-butyl benzoate);fluoromethane;tris(3-methoxypropylsilane);bis((2-methyl-2-bicyclo[2.2.1]heptanyl) benzoate);bis(2-methylbutan-2-yl benzoate);(1-methylcyclohexyl) benzoate;bis((1-methylcyclopentyl) benzoate);propylsilane
CID 160721017
1-adamantyl benzoate
CID 2753105

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate?
The IUPAC name of [(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate (CID 91269262) is [(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate.
What is the SMILES notation for [(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate?
The canonical SMILES for [(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate is C[C@]1(OC(=O)c2ccc(-c3ccc(C(=O)O[C@@]4(C)C[C@@H]5CC[C@H]4C5)cc3)cc2)C[C@@H]2CC[C@H]1C2.
What is the InChIKey of [(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate?
The InChIKey is VFUJOQSGRGVQCI-CJDASSMJSA-N. The full InChI is InChI=1S/C30H34O4/c1-29(17-19-3-13-25(29)15-19)33-27(31)23-9-5-21(6-10-23)22-7-11-24(12-8-22)28(32)34-30(2)18-20-4-14-26(30)16-20/h5-12,19-20,25-26H,3-4,13-18H2,1-2H3/t19-,20-,25+,26+,29+,30+/m1/s1.
What are the key properties of [(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate?
[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate has a molecular weight of 458.60 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate is sourced from PubChem (CID 91269262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).