(1R,3R,5R,6S,7R)-3-hydroxy-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

C35H52O5 — CID 22297339

IUPAC(1R,3R,5R,6S,7R)-3-hydroxy-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
SMILESCC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@](O)(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C2=O
InChIInChI=1S/C35H52O5/c1-22(2)13-12-18-32(11)27(15-14-23(3)4)21-33(19-16-24(5)6)29(37)34(40,20-17-25(7)8)31(39)35(32,30(33)38)28(36)26(9)10/h13-14,16-17,26-27,40H,12,15,18-21H2,1-11H3/t27-,32+,33+,34-,35+/m1/s1
InChIKeyYCLWQYWJILHRAA-GGOQFDPESA-N
MW552.80 g/mol
LogP7.48
Rot. Bonds11

About (1R,3R,5R,6S,7R)-3-hydroxy-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

(1R,3R,5R,6S,7R)-3-hydroxy-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 (PubChem CID 22297339) has the molecular formula C35H52O5 and a molecular weight of 552.80 g/mol. Its IUPAC name is (1R,3R,5R,6S,7R)-3-hydroxy-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.

Molecular Properties

Compound Name(1R,3R,5R,6S,7R)-3-hydroxy-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
PubChem CID22297339
Molecular FormulaC35H52O5
Molecular Weight552.80 g/mol
Exact Mass552.38
IUPAC Name(1R,3R,5R,6S,7R)-3-hydroxy-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
SMILESCC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@](O)(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C2=O
InChIInChI=1S/C35H52O5/c1-22(2)13-12-18-32(11)27(15-14-23(3)4)21-33(19-16-24(5)6)29(37)34(40,20-17-25(7)8)31(39)35(32,30(33)38)28(36)26(9)10/h13-14,16-17,26-27,40H,12,15,18-21H2,1-11H3/t27-,32+,33+,34-,35+/m1/s1
InChIKeyYCLWQYWJILHRAA-GGOQFDPESA-N
XLogP7.48
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 57.48
H-Bond Donors ≤ 51
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,3R,5R,6S,7R)-3-hydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,6S,7R)-3-hydroxy-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?
The IUPAC name of (1R,3R,5R,6S,7R)-3-hydroxy-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 22297339) is (1R,3R,5R,6S,7R)-3-hydroxy-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.
What is the SMILES notation for (1R,3R,5R,6S,7R)-3-hydroxy-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?
The canonical SMILES for (1R,3R,5R,6S,7R)-3-hydroxy-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 is CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@](O)(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C2=O.
What is the InChIKey of (1R,3R,5R,6S,7R)-3-hydroxy-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?
The InChIKey is YCLWQYWJILHRAA-GGOQFDPESA-N. The full InChI is InChI=1S/C35H52O5/c1-22(2)13-12-18-32(11)27(15-14-23(3)4)21-33(19-16-24(5)6)29(37)34(40,20-17-25(7)8)31(39)35(32,30(33)38)28(36)26(9)10/h13-14,16-17,26-27,40H,12,15,18-21H2,1-11H3/t27-,32+,33+,34-,35+/m1/s1.
What are the key properties of (1R,3R,5R,6S,7R)-3-hydroxy-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?
(1R,3R,5R,6S,7R)-3-hydroxy-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 has a molecular weight of 552.80 g/mol, XLogP of 7.48, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,6S,7R)-3-hydroxy-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 is sourced from PubChem (CID 22297339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).