(1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione

C30H44O5 — CID 132965802

IUPAC(1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
SMILESCC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)O[C@@](CC=C(C)C)(C(=O)[C@@H](C(=O)C(C)C)C1(C)C)C2=O
InChIInChI=1S/C30H44O5/c1-18(2)11-12-22-17-29(15-13-19(3)4)26(33)30(35-27(29)34,16-14-20(5)6)25(32)23(28(22,9)10)24(31)21(7)8/h11,13-14,21-23H,12,15-17H2,1-10H3/t22-,23+,29+,30-/m0/s1
InChIKeyXARVRLQCJNODAB-KWMMTJNNSA-N
MW484.68 g/mol
LogP6.36
Rot. Bonds8

About (1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione

(1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione (PubChem CID 132965802) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione.

Molecular Properties

Compound Name(1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
PubChem CID132965802
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
SMILESCC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)O[C@@](CC=C(C)C)(C(=O)[C@@H](C(=O)C(C)C)C1(C)C)C2=O
InChIInChI=1S/C30H44O5/c1-18(2)11-12-22-17-29(15-13-19(3)4)26(33)30(35-27(29)34,16-14-20(5)6)25(32)23(28(22,9)10)24(31)21(7)8/h11,13-14,21-23H,12,15-17H2,1-10H3/t22-,23+,29+,30-/m0/s1
InChIKeyXARVRLQCJNODAB-KWMMTJNNSA-N
XLogP6.36
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione with MolForge

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Related Compounds

(1R,3S,4R,5R,7S)-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
CID 102129926
(1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
CID 102129927
(5R,6R,7R)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 123775681
(1R,3S,4R,5R,6S)-4-methyl-1,4,6-tris(3-methylbut-2-enyl)-5-(3-methyl-2-oxobutanoyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[4.2.1]nonane-8,9-dione
CID 91895370
(1S)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 135013790
(1R,3R,4R,5S,7R,8S)-8-hydroxy-4,7-dimethyl-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione
CID 44575718
(1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 91935762
(1S,5R,7S,8R)-3-chloro-4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 135029754
(1S,5R,7R)-3-benzoyl-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 91898908
(1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 10993379
(1R,5R,7R,8R)-4-hydroxy-8-[(E)-5-hydroxy-4-methylpent-3-enyl]-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 162818048
3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid
CID 23729548

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione?
The IUPAC name of (1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione (CID 132965802) is (1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione.
What is the SMILES notation for (1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione?
The canonical SMILES for (1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione is CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)O[C@@](CC=C(C)C)(C(=O)[C@@H](C(=O)C(C)C)C1(C)C)C2=O.
What is the InChIKey of (1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione?
The InChIKey is XARVRLQCJNODAB-KWMMTJNNSA-N. The full InChI is InChI=1S/C30H44O5/c1-18(2)11-12-22-17-29(15-13-19(3)4)26(33)30(35-27(29)34,16-14-20(5)6)25(32)23(28(22,9)10)24(31)21(7)8/h11,13-14,21-23H,12,15-17H2,1-10H3/t22-,23+,29+,30-/m0/s1.
What are the key properties of (1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione?
(1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione has a molecular weight of 484.68 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione is sourced from PubChem (CID 132965802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).