[(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate

C27H30O2 — CID 98182607

IUPAC[(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate
SMILESC[C@]12C[C@@H]3C[C@@](COC(=O)/C=C/c4ccccc4)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C27H30O2/c1-25-14-22-15-26(17-25,19-27(16-22,18-25)23-10-6-3-7-11-23)20-29-24(28)13-12-21-8-4-2-5-9-21/h2-13,22H,14-20H2,1H3/b13-12+/t22-,25+,26-,27-/m1/s1
InChIKeyOLBCEDGRPPJIEM-LRJOLLIASA-N
MW386.54 g/mol
LogP6.17
Rot. Bonds5

About [(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate

[(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 98182607) has the molecular formula C27H30O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is [(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate
PubChem CID98182607
Molecular FormulaC27H30O2
Molecular Weight386.54 g/mol
Exact Mass386.22
IUPAC Name[(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate
SMILESC[C@]12C[C@@H]3C[C@@](COC(=O)/C=C/c4ccccc4)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C27H30O2/c1-25-14-22-15-26(17-25,19-27(16-22,18-25)23-10-6-3-7-11-23)20-29-24(28)13-12-21-8-4-2-5-9-21/h2-13,22H,14-20H2,1H3/b13-12+/t22-,25+,26-,27-/m1/s1
InChIKeyOLBCEDGRPPJIEM-LRJOLLIASA-N
XLogP6.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate
CID 57365969
1-[[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]methyl]piperidin-4-amine
CID 137436018
(3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 142519906
1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 157309682
[9-(3-phenylprop-2-enoyloxymethyl)fluoren-9-yl]methyl 3-phenylprop-2-enoate
CID 66896982
1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5353022
[(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 142300973
[(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate
CID 7897041
2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone
CID 157474360
2-[(5R,7S)-3-phenyl-1-adamantyl]acetamide
CID 27835435
(3-ethyl-5-phenyl-1-adamantyl)methanamine
CID 142519813
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate
CID 23757243

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate (CID 98182607) is [(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate is C[C@]12C[C@@H]3C[C@@](COC(=O)/C=C/c4ccccc4)(C1)C[C@@](c1ccccc1)(C3)C2.
What is the InChIKey of [(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is OLBCEDGRPPJIEM-LRJOLLIASA-N. The full InChI is InChI=1S/C27H30O2/c1-25-14-22-15-26(17-25,19-27(16-22,18-25)23-10-6-3-7-11-23)20-29-24(28)13-12-21-8-4-2-5-9-21/h2-13,22H,14-20H2,1H3/b13-12+/t22-,25+,26-,27-/m1/s1.
What are the key properties of [(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate?
[(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 386.54 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 98182607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).