(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

C35H52O5 — CID 91895370

IUPAC(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
SMILESCC(C)=CCC[C@H]1C[C@@]2(CC=C(C)C)C(=O)O[C@](CC=C(C)C)(C2=O)[C@H](C(=O)C(=O)C(C)C)[C@]1(C)CC=C(C)C
InChIInChI=1S/C35H52O5/c1-22(2)13-12-14-27-21-34(19-16-24(5)6)31(38)35(40-32(34)39,20-17-25(7)8)30(29(37)28(36)26(9)10)33(27,11)18-15-23(3)4/h13,15-17,26-27,30H,12,14,18-21H2,1-11H3/t27-,30+,33+,34+,35-/m0/s1
InChIKeyBJPXDZDHPCMTHM-AWJYBGKTSA-N
MW552.80 g/mol
LogP8.09
Rot. Bonds12

About (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

(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 (PubChem CID 91895370) has the molecular formula C35H52O5 and a molecular weight of 552.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91895370
Molecular FormulaC35H52O5
Molecular Weight552.80 g/mol
Exact Mass552.38
IUPAC Name(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
SMILESCC(C)=CCC[C@H]1C[C@@]2(CC=C(C)C)C(=O)O[C@](CC=C(C)C)(C2=O)[C@H](C(=O)C(=O)C(C)C)[C@]1(C)CC=C(C)C
InChIInChI=1S/C35H52O5/c1-22(2)13-12-14-27-21-34(19-16-24(5)6)31(38)35(40-32(34)39,20-17-25(7)8)30(29(37)28(36)26(9)10)33(27,11)18-15-23(3)4/h13,15-17,26-27,30H,12,14,18-21H2,1-11H3/t27-,30+,33+,34+,35-/m0/s1
InChIKeyBJPXDZDHPCMTHM-AWJYBGKTSA-N
XLogP8.09
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCC[C@H]1C[C@@]2(CC=C(C)C)C(=O)O[C@](CC=C(C)C)(C2=O)[C@H](C(=O)C(=O)C(C)C)[C@]1(C)CC=C(C)C.
What is the InChIKey of (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?
The InChIKey is BJPXDZDHPCMTHM-AWJYBGKTSA-N. The full InChI is InChI=1S/C35H52O5/c1-22(2)13-12-14-27-21-34(19-16-24(5)6)31(38)35(40-32(34)39,20-17-25(7)8)30(29(37)28(36)26(9)10)33(27,11)18-15-23(3)4/h13,15-17,26-27,30H,12,14,18-21H2,1-11H3/t27-,30+,33+,34+,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 552.80 g/mol, XLogP of 8.09, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91895370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).