(1R,3S,5R,7R,8S)-5-benzoyl-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione

C33H40O4 — CID 44589660

IUPAC(1R,3S,5R,7R,8S)-5-benzoyl-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione
SMILESCC(C)=CC[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/C33H40O4/c1-20(2)14-16-31-19-25-24(18-22(5)6)32(27(31)35,17-15-21(3)4)29(37)33(28(31)36,30(25,7)8)26(34)23-12-10-9-11-13-23/h9-15,18,24-25H,16-17,19H2,1-8H3/t24-,25+,31-,32+,33-/m0/s1
InChIKeyOXIJJPXPEHKVOL-JMKBALHDSA-N
MW500.68 g/mol
LogP6.90
Rot. Bonds7

About (1R,3S,5R,7R,8S)-5-benzoyl-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione

(1R,3S,5R,7R,8S)-5-benzoyl-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione (PubChem CID 44589660) has the molecular formula C33H40O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is (1R,3S,5R,7R,8S)-5-benzoyl-6,6-dimethyl-1,3-bis(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-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione
PubChem CID44589660
Molecular FormulaC33H40O4
Molecular Weight500.68 g/mol
Exact Mass500.29
IUPAC Name(1R,3S,5R,7R,8S)-5-benzoyl-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione
SMILESCC(C)=CC[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/C33H40O4/c1-20(2)14-16-31-19-25-24(18-22(5)6)32(27(31)35,17-15-21(3)4)29(37)33(28(31)36,30(25,7)8)26(34)23-12-10-9-11-13-23/h9-15,18,24-25H,16-17,19H2,1-8H3/t24-,25+,31-,32+,33-/m0/s1
InChIKeyOXIJJPXPEHKVOL-JMKBALHDSA-N
XLogP6.90
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 56.90
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-6,6-dimethyl-1,3-bis(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-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione (CID 44589660) is (1R,3S,5R,7R,8S)-5-benzoyl-6,6-dimethyl-1,3-bis(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-6,6-dimethyl-1,3-bis(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-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione is CC(C)=CC[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-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione?
The InChIKey is OXIJJPXPEHKVOL-JMKBALHDSA-N. The full InChI is InChI=1S/C33H40O4/c1-20(2)14-16-31-19-25-24(18-22(5)6)32(27(31)35,17-15-21(3)4)29(37)33(28(31)36,30(25,7)8)26(34)23-12-10-9-11-13-23/h9-15,18,24-25H,16-17,19H2,1-8H3/t24-,25+,31-,32+,33-/m0/s1.
What are the key properties of (1R,3S,5R,7R,8S)-5-benzoyl-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione?
(1R,3S,5R,7R,8S)-5-benzoyl-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione has a molecular weight of 500.68 g/mol, XLogP of 6.90, 7 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-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione is sourced from PubChem (CID 44589660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).