(1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione

C38H48O4 — CID 122178964

IUPAC(1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione
SMILESCC(C)=CCC/C(C)=C/C[C@]12C[C@@H]3[C@H](C=C(C)C)[C@](CC=C(C)C)(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C38H48O4/c1-24(2)14-13-15-27(7)19-20-36-23-30-29(22-26(5)6)37(32(36)40,21-18-25(3)4)34(42)38(33(36)41,35(30,8)9)31(39)28-16-11-10-12-17-28/h10-12,14,16-19,22,29-30H,13,15,20-21,23H2,1-9H3/b27-19+/t29-,30+,36-,37+,38-/m0/s1
InChIKeyVMEJLYNTYLRLLY-MASYIOIESA-N
MW568.80 g/mol
LogP8.63
Rot. Bonds10

About (1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione

(1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione (PubChem CID 122178964) has the molecular formula C38H48O4 and a molecular weight of 568.80 g/mol. Its IUPAC name is (1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione.

Molecular Properties

Compound Name(1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione
PubChem CID122178964
Molecular FormulaC38H48O4
Molecular Weight568.80 g/mol
Exact Mass568.36
IUPAC Name(1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione
SMILESCC(C)=CCC/C(C)=C/C[C@]12C[C@@H]3[C@H](C=C(C)C)[C@](CC=C(C)C)(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C38H48O4/c1-24(2)14-13-15-27(7)19-20-36-23-30-29(22-26(5)6)37(32(36)40,21-18-25(3)4)34(42)38(33(36)41,35(30,8)9)31(39)28-16-11-10-12-17-28/h10-12,14,16-19,22,29-30H,13,15,20-21,23H2,1-9H3/b27-19+/t29-,30+,36-,37+,38-/m0/s1
InChIKeyVMEJLYNTYLRLLY-MASYIOIESA-N
XLogP8.63
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione?
The IUPAC name of (1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione (CID 122178964) is (1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione.
What is the SMILES notation for (1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione?
The canonical SMILES for (1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione is CC(C)=CCC/C(C)=C/C[C@]12C[C@@H]3[C@H](C=C(C)C)[C@](CC=C(C)C)(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C.
What is the InChIKey of (1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione?
The InChIKey is VMEJLYNTYLRLLY-MASYIOIESA-N. The full InChI is InChI=1S/C38H48O4/c1-24(2)14-13-15-27(7)19-20-36-23-30-29(22-26(5)6)37(32(36)40,21-18-25(3)4)34(42)38(33(36)41,35(30,8)9)31(39)28-16-11-10-12-17-28/h10-12,14,16-19,22,29-30H,13,15,20-21,23H2,1-9H3/b27-19+/t29-,30+,36-,37+,38-/m0/s1.
What are the key properties of (1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione?
(1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione has a molecular weight of 568.80 g/mol, XLogP of 8.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione is sourced from PubChem (CID 122178964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).